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

• ChemBase编号: 391115
• 分子式: C22H35N3O4
• 平均质量: 405.531
• 单一同位素质量: 405.26275662
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCOC)C(=O)NCC1CCCCC1
• Canonical SMILES: COCCNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C22H35N3O4/c1-16(2)9-11-25-14-18(21(27)23-10-12-29-3)20(26)19(15-25)22(28)24-13-17-7-5-4-6-8-17/h14-17H,4-13H2,1-3H3,(H,23,27)(H,24,28)
• InChIKey: AMDGCYYJXXVCPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.994812
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.342978
• LogD (pH = 7.4): 2.3429785
• Log P: 2.3429785
• 摩尔折射率: 113.7082 cm^3
• 极化性: 43.643856 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 2.02
• LOG S: -5.48
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8