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

• ChemBase编号: 622112
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1(c2ccccc2)CCCC1)C(=O)N(CCCC)C
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)N(CCCC)C
• InChI: InChI=1S/C27H37N3O4/c1-4-5-15-29(2)26(33)23-19-30(16-17-34-3)18-22(24(23)31)25(32)28-20-27(13-9-10-14-27)21-11-7-6-8-12-21/h6-8,11-12,18-19H,4-5,9-10,13-17,20H2,1-3H3,(H,28,32)
• InChIKey: WRIHNQIZXYLPHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-butyl-1-(2-methoxyethyl)-N3-methyl-4-oxo-N5-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-butyl-1-(2-methoxyethyl)-N3-methyl-4-oxo-N5-[(1-phenylcyclopentyl)methyl]pyridine-3,5-dicarboxamide
• 别名: N-butyl-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: 15.349122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.346871
• LogD (pH = 7.4): 3.3468716
• Log P: 3.3468716
• 摩尔折射率: 133.9484 cm^3
• 极化性: 51.379547 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -5.92
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 8