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

• ChemBase编号: 326104
• 分子式: C28H28N2O4
• 平均质量: 456.53292
• 单一同位素质量: 456.20490739
• SMILES: c12c(c(cc(c1)c1cc3c(nc1)cccc3)OC)OCCN(C2)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cc(OC)ccc1OC)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C28H28N2O4/c1-31-24-8-9-26(32-2)22(14-24)17-30-10-11-34-28-23(18-30)13-20(15-27(28)33-3)21-12-19-6-4-5-7-25(19)29-16-21/h4-9,12-16H,10-11,17-18H2,1-3H3
• InChIKey: JUECWUCMQDXOKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,5-dimethoxybenzyl)-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): 3.3464713
• LogD (pH = 7.4): 4.5511594
• Log P: 4.6417856
• 摩尔折射率: 132.1546 cm^3
• 极化性: 53.93665 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: 5.29
• LOG S: -4.62
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 3