6-(2,5-dimethoxyphenyl)-N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridine-3-carboxamide

• ChemBase编号: 641611
• 分子式: C29H33N3O5
• 平均质量: 503.58942
• 单一同位素质量: 503.24202117
• SMILES: c1(c(C(=O)N(CC2OCCOC2)C)ccc(n1)c1c(ccc(c1)OC)OC)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1ccc(c(c1)c1ccc(c(n1)N1CCc2c(C1)cccc2)C(=O)N(CC1OCCOC1)C)OC
• InChI: InChI=1S/C29H33N3O5/c1-31(18-23-19-36-14-15-37-23)29(33)24-9-10-26(25-16-22(34-2)8-11-27(25)35-3)30-28(24)32-13-12-20-6-4-5-7-21(20)17-32/h4-11,16,23H,12-15,17-19H2,1-3H3
• InChIKey: IRPRSNNSCWBNLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethoxyphenyl)-N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(2,5-dimethoxyphenyl)-N-(1,4-dioxan-2-ylmethyl)-N-methylpyridine-3-carboxamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-6-(2,5-dimethoxyphenyl)-N-(1,4-dioxan-2-ylmethyl)-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.025771
• LogD (pH = 7.4): 4.032368
• Log P: 4.032453
• 摩尔折射率: 142.916 cm^3
• 极化性: 55.403553 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.22
• LOG S: -4.81
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 5