7-(3-chlorophenyl)-4-(1-methylpyrrolidine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 617608
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: N1(C(=O)C2CN(CC2)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: CN1CCC(C1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H23ClN2O3/c1-23-6-5-15(12-23)21(26)24-7-8-27-20-17(13-24)9-16(11-19(20)25)14-3-2-4-18(22)10-14/h2-4,9-11,15,25H,5-8,12-13H2,1H3
• InChIKey: ZCKONMIRIWFIHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(1-methylpyrrolidine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-(1-methylpyrrolidine-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-[(1-methylpyrrolidin-3-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.762191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2998659
• LogD (pH = 7.4): 1.229739
• Log P: 2.5019574
• 摩尔折射率: 106.2593 cm^3
• 极化性: 42.25929 Å^3
• 极化表面积: 53.01 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: 2.69
• LOG S: -4.32
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2