N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 624746
• 分子式: C32H36N4O5
• 平均质量: 556.65204
• 单一同位素质量: 556.26857027
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCOCC1)CN(C(=O)C1N(Cc2c(C1)cccc2)C)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)C1Cc3ccccc3CN1C)Cc1ccco1)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C32H36N4O5/c1-34-19-23-8-5-4-7-22(23)18-27(34)32(37)36(21-25-9-6-14-41-25)20-24-17-26-28(38-2)10-11-29(39-3)30(26)33-31(24)35-12-15-40-16-13-35/h4-11,14,17,27H,12-13,15-16,18-21H2,1-3H3
• InChIKey: CDBHVNBIJXSVFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.899754
• LogD (pH = 7.4): 4.044212
• Log P: 4.120386
• 摩尔折射率: 157.6362 cm^3
• 极化性: 61.384113 Å^3
• 极化表面积: 80.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.32
• LOG S: -3.01
• 极化表面积: 80.51 Å^2
• 可自由旋转的化学键: 6