N3-ethyl-1-(2-methoxyethyl)-N3-(2-methylprop-2-en-1-yl)-4-oxo-N5-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 405043
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1(c2ccccc2)CCCC1)C(=O)N(CC(=C)C)CC
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)N(CC(=C)C)CC
• InChI: InChI=1S/C28H37N3O4/c1-5-31(17-21(2)3)27(34)24-19-30(15-16-35-4)18-23(25(24)32)26(33)29-20-28(13-9-10-14-28)22-11-7-6-8-12-22/h6-8,11-12,18-19H,2,5,9-10,13-17,20H2,1,3-4H3,(H,29,33)
• InChIKey: KFOSQZVIKBRVCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.455319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3543906
• LogD (pH = 7.4): 3.3543916
• Log P: 3.3543918
• 摩尔折射率: 138.2681 cm^3
• 极化性: 52.978107 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: 2.16
• LOG S: -6.03
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 9