N3-cyclohexyl-1-(2-methoxyethyl)-N3-methyl-4-oxo-N5-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 664058
• 分子式: C29H39N3O4
• 平均质量: 493.63766
• 单一同位素质量: 493.29405674
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1(c2ccccc2)CCCC1)C(=O)N(C1CCCCC1)C
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C29H39N3O4/c1-31(23-13-7-4-8-14-23)28(35)25-20-32(17-18-36-2)19-24(26(25)33)27(34)30-21-29(15-9-10-16-29)22-11-5-3-6-12-22/h3,5-6,11-12,19-20,23H,4,7-10,13-18,21H2,1-2H3,(H,30,34)
• InChIKey: QFUXGGPIHNZFIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclohexyl-1-(2-methoxyethyl)-N3-methyl-4-oxo-N5-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclohexyl-1-(2-methoxyethyl)-N3-methyl-4-oxo-N5-[(1-phenylcyclopentyl)methyl]pyridine-3,5-dicarboxamide
• 别名: N-cyclohexyl-1-(2-methoxyethyl)-N-methyl-4-oxo-N'-[(1-phenylcyclopentyl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.37405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.822242
• LogD (pH = 7.4): 3.8222432
• Log P: 3.8222432
• 摩尔折射率: 141.089 cm^3
• 极化性: 54.333767 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -6.31
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 8