1-ethyl-N-[3-methoxy-4-(3-methylbutanamido)phenyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 473369
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)Nc1cc(c(NC(=O)CC(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(C)C)NC(=O)c1c(C)cc(n(c1=O)CC)C
• InChI: InChI=1S/C22H29N3O4/c1-7-25-15(5)11-14(4)20(22(25)28)21(27)23-16-8-9-17(18(12-16)29-6)24-19(26)10-13(2)3/h8-9,11-13H,7,10H2,1-6H3,(H,23,27)(H,24,26)
• InChIKey: GIGQXHMZNNOGMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[3-methoxy-4-(3-methylbutanamido)phenyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[3-methoxy-4-(3-methylbutanamido)phenyl]-4,6-dimethyl-2-oxopyridine-3-carboxamide
• 别名: 1-ethyl-N-{3-methoxy-4-[(3-methylbutanoyl)amino]phenyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.435179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5764875
• LogD (pH = 7.4): 2.5764837
• Log P: 2.5764875
• 摩尔折射率: 117.246 cm^3
• 极化性: 42.868984 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.88
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7