6-({[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}methyl)-N-[1-(naphthalen-1-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 492211
• 分子式: C30H33N3O4
• 平均质量: 499.60072
• 单一同位素质量: 499.24710655
• SMILES: c1(c(=O)[nH]c(cc1)CN(CCc1cc(c(cc1)OC)OC)C)C(=O)NC(c1c2c(ccc1)cccc2)C
• Canonical SMILES: COc1cc(CCN(Cc2ccc(c(=O)[nH]2)C(=O)NC(c2cccc3c2cccc3)C)C)ccc1OC
• InChI: InChI=1S/C30H33N3O4/c1-20(24-11-7-9-22-8-5-6-10-25(22)24)31-29(34)26-14-13-23(32-30(26)35)19-33(2)17-16-21-12-15-27(36-3)28(18-21)37-4/h5-15,18,20H,16-17,19H2,1-4H3,(H,31,34)(H,32,35)
• InChIKey: ITFXZADGEOIALO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}methyl)-N-[1-(naphthalen-1-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-({[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}methyl)-N-[1-(naphthalen-1-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]methyl}-N-[1-(1-naphthyl)ethyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.183233
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.98844975
• LogD (pH = 7.4): 2.758272
• Log P: 3.6023717
• 摩尔折射率: 147.7037 cm^3
• 极化性: 57.23108 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.77
• LOG S: -6.08
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 8