4-(1H-indol-2-ylmethyl)-9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 497330
• 分子式: C28H25N3O2
• 平均质量: 435.517
• 单一同位素质量: 435.19467706
• SMILES: c12c(c(cc(c1)c1cc3c(nc1)cccc3)OC)OCCN(C2)Cc1[nH]c2c(c1)cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cc2c([nH]1)cccc2)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C28H25N3O2/c1-32-27-15-21(22-12-19-6-2-4-8-25(19)29-16-22)13-23-17-31(10-11-33-28(23)27)18-24-14-20-7-3-5-9-26(20)30-24/h2-9,12-16,30H,10-11,17-18H2,1H3
• InChIKey: GAZBGUQXMTZSHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-2-ylmethyl)-9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(1H-indol-2-ylmethyl)-9-methoxy-7-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(1H-indol-2-ylmethyl)-9-methoxy-7-(3-quinolinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 15.660413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.322465
• LogD (pH = 7.4): 4.7856364
• Log P: 4.9758916
• 摩尔折射率: 130.1922 cm^3
• 极化性: 54.250767 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.27
• LOG S: -6.09
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3