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

• ChemBase编号: 510961
• 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)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cc(OC)cc(c1)OC)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C28H28N2O4/c1-31-24-10-19(11-25(15-24)32-2)17-30-8-9-34-28-23(18-30)13-21(14-27(28)33-3)22-12-20-6-4-5-7-26(20)29-16-22/h4-7,10-16H,8-9,17-18H2,1-3H3
• InChIKey: NSQVOEHXPPHALJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethoxyphenyl)methyl]-9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3,5-dimethoxyphenyl)methyl]-9-methoxy-7-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3,5-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): 3.203462
• LogD (pH = 7.4): 4.518545
• Log P: 4.6417856
• 摩尔折射率: 132.1546 cm^3
• 极化性: 53.937412 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: -4.66
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 3