1-(cyclohexylmethyl)-N5-(2,2-diphenylethyl)-N3,N3-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 562469
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCC(c1ccccc1)c1ccccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NCC(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C30H35N3O3/c1-32(2)30(36)27-21-33(19-22-12-6-3-7-13-22)20-26(28(27)34)29(35)31-18-25(23-14-8-4-9-15-23)24-16-10-5-11-17-24/h4-5,8-11,14-17,20-22,25H,3,6-7,12-13,18-19H2,1-2H3,(H,31,35)
• InChIKey: UQUOFPQAUONKHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.45216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5146227
• LogD (pH = 7.4): 4.514623
• Log P: 4.514623
• 摩尔折射率: 143.0734 cm^3
• 极化性: 54.757824 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -7.7
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 8