1-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 402415
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: C1(C(=O)N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H22N2O4/c1-13-4-2-3-5-16(13)14-10-15-12-23(8-9-27-18(15)17(24)11-14)20(26)21(6-7-21)19(22)25/h2-5,10-11,24H,6-9,12H2,1H3,(H2,22,25)
• InChIKey: CQAKQJZGYILROK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[9-hydroxy-7-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.644261
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3899517
• LogD (pH = 7.4): 2.387532
• Log P: 2.3899827
• 摩尔折射率: 100.964 cm^3
• 极化性: 40.00041 Å^3
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.7
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 3