7-(2,3-dimethoxyphenyl)-9-methoxy-4-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 771669
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c1)OC)OCCN(C2)Cc1nc(ccc1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccc(n1)C)c1cccc(c1OC)OC
• InChI: InChI=1S/C25H28N2O4/c1-17-7-5-8-20(26-17)16-27-11-12-31-24-19(15-27)13-18(14-23(24)29-3)21-9-6-10-22(28-2)25(21)30-4/h5-10,13-14H,11-12,15-16H2,1-4H3
• InChIKey: ROVVBEAJFYWAGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-[(6-methylpyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-[(6-methyl-2-pyridinyl)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): 2.6247604
• LogD (pH = 7.4): 3.4468005
• Log P: 3.4793007
• 摩尔折射率: 120.1457 cm^3
• 极化性: 48.13946 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: 3.43
• LOG S: -3.87
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 3