9-methoxy-7-(3-methoxyphenyl)-4-[(8-methoxyquinolin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 484270
• 分子式: C28H28N2O4
• 平均质量: 456.53292
• 单一同位素质量: 456.20490739
• SMILES: c12c(c(cc(c1)c1cc(OC)ccc1)OC)OCCN(C2)Cc1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cccc(c1)c1cc2CN(CCOc2c(c1)OC)Cc1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C28H28N2O4/c1-31-24-8-4-7-20(15-24)21-14-22-17-30(12-13-34-28(22)26(16-21)33-3)18-23-11-10-19-6-5-9-25(32-2)27(19)29-23/h4-11,14-16H,12-13,17-18H2,1-3H3
• InChIKey: QERZGARXGBEQLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(3-methoxyphenyl)-4-[(8-methoxyquinolin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(3-methoxyphenyl)-4-[(8-methoxyquinolin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(3-methoxyphenyl)-4-[(8-methoxy-2-quinolinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.770383
• LogD (pH = 7.4): 4.681625
• Log P: 4.7232575
• 摩尔折射率: 131.6324 cm^3
• 极化性: 53.94132 Å^3
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.44
• LOG S: -4.42
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 3