N5-(2-methoxyethyl)-N3-methyl-1-(3-methylbutyl)-N3-(naphthalen-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 441461
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCOC)C(=O)N(Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: COCCNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)N(Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C27H33N3O4/c1-19(2)12-14-30-17-23(26(32)28-13-15-34-4)25(31)24(18-30)27(33)29(3)16-21-10-7-9-20-8-5-6-11-22(20)21/h5-11,17-19H,12-16H2,1-4H3,(H,28,32)
• InChIKey: SYYSHAIENXGTOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-(2-methoxyethyl)-N3-methyl-1-(3-methylbutyl)-N3-(naphthalen-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-(2-methoxyethyl)-N3-methyl-1-(3-methylbutyl)-N3-(naphthalen-1-ylmethyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N'-(2-methoxyethyl)-N-methyl-1-(3-methylbutyl)-N-(1-naphthylmethyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.3090315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1663208
• LogD (pH = 7.4): 3.1663213
• Log P: 3.1663213
• 摩尔折射率: 133.9227 cm^3
• 极化性: 52.241993 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.49
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 8