N3-[2-(3,4-dimethoxyphenyl)ethyl]-N3-methyl-N5-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 855249
• 分子式: C25H35N3O5
• 平均质量: 457.5625
• 单一同位素质量: 457.25767124
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(C(=O)c2cn(cc(c2=O)C(=O)NCC(C)C)C(C)C)C)ccc1OC
• InChI: InChI=1S/C25H35N3O5/c1-16(2)13-26-24(30)19-14-28(17(3)4)15-20(23(19)29)25(31)27(5)11-10-18-8-9-21(32-6)22(12-18)33-7/h8-9,12,14-17H,10-11,13H2,1-7H3,(H,26,30)
• InChIKey: CEAAQTXYVLASAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(3,4-dimethoxyphenyl)ethyl]-N3-methyl-N5-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[2-(3,4-dimethoxyphenyl)ethyl]-1-isopropyl-N3-methyl-N5-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-isobutyl-1-isopropyl-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.351975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6039062
• LogD (pH = 7.4): 2.6039066
• Log P: 2.6039066
• 摩尔折射率: 128.5998 cm^3
• 极化性: 49.098896 Å^3
• 极化表面积: 88.18 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: 1
• Log P: 1.07
• LOG S: -5.5
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6