4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 486664
• 分子式: C28H28ClN3O4
• 平均质量: 505.99262
• 单一同位素质量: 505.17683407
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1Cc2c(c(cc(c2)c2cc(c(cc2)OC)OC)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1c[nH]nc1c1ccc(cc1)Cl)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H28ClN3O4/c1-33-24-9-6-19(13-25(24)34-2)20-12-21-16-32(10-11-36-28(21)26(14-20)35-3)17-22-15-30-31-27(22)18-4-7-23(29)8-5-18/h4-9,12-15H,10-11,16-17H2,1-3H3,(H,30,31)
• InChIKey: PUQOYSUIHXJMLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 14.473276
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4911923
• LogD (pH = 7.4): 5.103546
• Log P: 5.4254355
• 摩尔折射率: 141.4897 cm^3
• 极化性: 56.88414 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.65
• LOG S: -5.22
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4