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

• ChemBase编号: 845245
• 分子式: C20H18ClN3O3
• 平均质量: 383.82822
• 单一同位素质量: 383.10366913
• SMILES: c1(nc(c[nH]1)C)C(=O)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C20H18ClN3O3/c1-12-10-22-19(23-12)20(26)24-5-6-27-18-15(11-24)7-14(9-17(18)25)13-3-2-4-16(21)8-13/h2-4,7-10,25H,5-6,11H2,1H3,(H,22,23)
• InChIKey: XAQNCYBYGPLLQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.629602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0028493
• LogD (pH = 7.4): 3.0021095
• Log P: 3.004665
• 摩尔折射率: 102.982 cm^3
• 极化性: 40.228687 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 2.31
• LOG S: -3.97
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2