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

• ChemBase编号: 579040
• 分子式: C28H29N3O4
• 平均质量: 471.54756
• 单一同位素质量: 471.21580642
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1Cc2c(c(cc(c2)c2cc(c(cc2)OC)OC)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1c[nH]nc1c1ccccc1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H29N3O4/c1-32-24-10-9-20(14-25(24)33-2)21-13-22-17-31(11-12-35-28(22)26(15-21)34-3)18-23-16-29-30-27(23)19-7-5-4-6-8-19/h4-10,13-16H,11-12,17-18H2,1-3H3,(H,29,30)
• InChIKey: LLHGDCJOBDZVEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8068287
• LogD (pH = 7.4): 4.453736
• Log P: 4.8213906
• 摩尔折射率: 136.6849 cm^3
• 极化性: 55.057457 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.89
• LOG S: -4.49
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4