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

• ChemBase编号: 414476
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1(c2ccccc2)CCCC1)C(=O)N(CC)CC
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C26H35N3O4/c1-4-29(5-2)25(32)22-18-28(15-16-33-3)17-21(23(22)30)24(31)27-19-26(13-9-10-14-26)20-11-7-6-8-12-20/h6-8,11-12,17-18H,4-5,9-10,13-16,19H2,1-3H3,(H,27,31)
• InChIKey: USIRJIQMSQTBDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.422654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.736588
• LogD (pH = 7.4): 2.7365885
• Log P: 2.7365885
• 摩尔折射率: 129.572 cm^3
• 极化性: 49.539436 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.52
• LOG S: -5.58
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7