4-cyclopropanecarbonyl-9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 553122
• Molecular Formular: C19H21NO3S
• Molecular Mass: 343.43994
• Monoisotopic Mass: 343.12421454
• SMILES: N1(C(=O)C2CC2)Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CC1)c1ccc(s1)C
• InChI: InChI=1S/C19H21NO3S/c1-12-3-6-17(24-12)14-9-15-11-20(19(21)13-4-5-13)7-8-23-18(15)16(10-14)22-2/h3,6,9-10,13H,4-5,7-8,11H2,1-2H3
• InChIKey: DHASAYGFJISBEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropanecarbonyl-9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-cyclopropanecarbonyl-9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(cyclopropylcarbonyl)-9-methoxy-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5046997
• LogD (pH = 7.4): 3.5047
• Log P: 3.5047
• Molar Refractivity: 94.3109 cm^3
• Polarizability: 37.5174 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.27
• LOG S: -4.33
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2