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

• ChemBase编号: 764710
• 分子式: C21H20ClN3O3
• 平均质量: 397.8548
• 单一同位素质量: 397.1193192
• SMILES: c1(n(nc(c1)C)C)C(=O)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C21H20ClN3O3/c1-13-8-18(24(2)23-13)21(27)25-6-7-28-20-16(12-25)9-15(11-19(20)26)14-4-3-5-17(22)10-14/h3-5,8-11,26H,6-7,12H2,1-2H3
• InChIKey: XCLXOJGZWCYYHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.093301
• LogD (pH = 7.4): 3.0909784
• Log P: 3.0934513
• 摩尔折射率: 119.3309 cm^3
• 极化性: 41.974293 Å^3
• 极化表面积: 67.59 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: 1.41
• LOG S: -3.31
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2