7-(3-chlorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 760829
• 分子式: C22H22ClN3O2
• 平均质量: 395.88198
• 单一同位素质量: 395.14005464
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1nc(cc(n1)C)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1nc(C)cc(n1)C
• InChI: InChI=1S/C22H22ClN3O2/c1-14-8-15(2)25-21(24-14)13-26-6-7-28-22-18(12-26)9-17(11-20(22)27)16-4-3-5-19(23)10-16/h3-5,8-11,27H,6-7,12-13H2,1-2H3
• InChIKey: QQISMGHWWSZMQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.642001
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0386224
• LogD (pH = 7.4): 4.140486
• Log P: 4.144465
• 摩尔折射率: 110.9874 cm^3
• 极化性: 43.90701 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.46
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3