4-[(2,4-dimethoxy-3-methylphenyl)methyl]-9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 445892
• 分子式: C29H30N2O4
• 平均质量: 470.5595
• 单一同位素质量: 470.22055745
• SMILES: c12c(c(cc(c1)c1cc3c(nc1)cccc3)OC)OCCN(C2)Cc1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(c(c1OC)C)OC)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C29H30N2O4/c1-19-26(32-2)10-9-21(28(19)34-4)17-31-11-12-35-29-24(18-31)14-22(15-27(29)33-3)23-13-20-7-5-6-8-25(20)30-16-23/h5-10,13-16H,11-12,17-18H2,1-4H3
• InChIKey: FFWNIRQZMXLDML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-dimethoxy-3-methylphenyl)methyl]-9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2,4-dimethoxy-3-methylphenyl)methyl]-9-methoxy-7-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,4-dimethoxy-3-methylbenzyl)-9-methoxy-7-(3-quinolinyl)-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): 3.7181094
• LogD (pH = 7.4): 5.032278
• Log P: 5.155207
• 摩尔折射率: 137.1958 cm^3
• 极化性: 55.705875 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.79
• LOG S: -4.76
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 3