9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 600866
• Molecular Formular: C32H36N4O3S
• Molecular Mass: 556.71824
• Monoisotopic Mass: 556.25081203
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)Cc2c(c(cc(c3sc(cc3)C)c2)OCC2CN(CCC2)C)OCC1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)C(=O)c1cccc(c1)Cn1cccn1)c1ccc(s1)C
• InChI: InChI=1S/C32H36N4O3S/c1-23-9-10-30(40-23)27-17-28-21-35(32(37)26-8-3-6-24(16-26)20-36-13-5-11-33-36)14-15-38-31(28)29(18-27)39-22-25-7-4-12-34(2)19-25/h3,5-6,8-11,13,16-18,25H,4,7,12,14-15,19-22H2,1-2H3
• InChIKey: CZZRJWORNLZJDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-4-[3-(pyrazol-1-ylmethyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 9-[(1-methyl-3-piperidinyl)methoxy]-7-(5-methyl-2-thienyl)-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.148786
• LogD (pH = 7.4): 3.8101661
• Log P: 5.260375
• Molar Refractivity: 171.2685 cm^3
• Polarizability: 62.11092 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.52
• LOG S: -7.67
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 7