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

• ChemBase编号: 613333
• 分子式: C20H17ClN2O3
• 平均质量: 368.81358
• 单一同位素质量: 368.09277009
• SMILES: C1(C(=O)N2Cc3c(c(cc(c3)c3cc(Cl)ccc3)O)OCC2)(CC1)C#N
• Canonical SMILES: N#CC1(CC1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H17ClN2O3/c21-16-3-1-2-13(9-16)14-8-15-11-23(19(25)20(12-22)4-5-20)6-7-26-18(15)17(24)10-14/h1-3,8-10,24H,4-7,11H2
• InChIKey: YUNHNOPTSADBAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3454661
• LogD (pH = 7.4): 3.3430262
• Log P: 3.3454974
• 摩尔折射率: 97.8847 cm^3
• 极化性: 38.738625 Å^3
• 极化表面积: 73.56 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: 1.86
• LOG S: -3.74
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 2