4-(1-aminocyclobutanecarbonyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 741070
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: N1(C(=O)C2(N)CCC2)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)C1(N)CCC1
• InChI: InChI=1S/C19H22N2O3S/c1-12-3-4-16(25-12)13-9-14-11-21(18(23)19(20)5-2-6-19)7-8-24-17(14)15(22)10-13/h3-4,9-10,22H,2,5-8,11,20H2,1H3
• InChIKey: ZFVSKDIKOLYNEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-aminocyclobutanecarbonyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(1-aminocyclobutanecarbonyl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[(1-aminocyclobutyl)carbonyl]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.561156
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07720618
• LogD (pH = 7.4): 1.6616663
• Log P: 2.5644848
• Molar Refractivity: 97.6411 cm^3
• Polarizability: 38.97302 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -3.46
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 2