4-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-1-methylpyrrolidin-2-one

• ChemBase编号: 630735
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: C1(C(=O)N2Cc3c(c(cc(c4sc(cc4)C)c3)O)OCC2)CN(C(=O)C1)C
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C1CC(=O)N(C1)C
• InChI: InChI=1S/C20H22N2O4S/c1-12-3-4-17(27-12)13-7-14-11-22(5-6-26-19(14)16(23)8-13)20(25)15-9-18(24)21(2)10-15/h3-4,7-8,15,23H,5-6,9-11H2,1-2H3
• InChIKey: QFNNLJMRPMJDDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-1-methylpyrrolidin-2-one
• IUPAC传统名: 4-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1-methylpyrrolidin-2-one
• 别名: 4-{[9-hydroxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-1-methylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.521125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.825033
• LogD (pH = 7.4): 1.8218235
• Log P: 1.8250741
• 摩尔折射率: 103.0262 cm^3
• 极化性: 40.512505 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.24
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2