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

• ChemBase编号: 856806
• 分子式: C20H18ClN3O3
• 平均质量: 383.82822
• 单一同位素质量: 383.10366913
• SMILES: c1(nn(cc1)C)C(=O)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ccn(n1)C
• InChI: InChI=1S/C20H18ClN3O3/c1-23-6-5-17(22-23)20(26)24-7-8-27-19-15(12-24)9-14(11-18(19)25)13-3-2-4-16(21)10-13/h2-6,9-11,25H,7-8,12H2,1H3
• InChIKey: WWPBDAALMXXFCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(1-methyl-1H-pyrazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-(1-methylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-[(1-methyl-1H-pyrazol-3-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): 3.4278977
• LogD (pH = 7.4): 3.425459
• Log P: 3.4279304
• 摩尔折射率: 114.4899 cm^3
• 极化性: 40.21704 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: 0.94
• LOG S: -2.8
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2