1-cyclopentyl-N3-ethyl-N5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 710720
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC)C(=O)NCc1c2c(ccc1OC)cccc2
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1c(OC)ccc2c1cccc2)C1CCCC1
• InChI: InChI=1S/C26H29N3O4/c1-3-27-25(31)21-15-29(18-9-5-6-10-18)16-22(24(21)30)26(32)28-14-20-19-11-7-4-8-17(19)12-13-23(20)33-2/h4,7-8,11-13,15-16,18H,3,5-6,9-10,14H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: WUGSRPBJGNODER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N3-ethyl-N5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N3-ethyl-N5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclopentyl-N-ethyl-N'-[(2-methoxy-1-naphthyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.819773
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.932541
• LogD (pH = 7.4): 2.9325411
• Log P: 2.9325411
• 摩尔折射率: 127.1853 cm^3
• 极化性: 49.651115 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -7.08
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 5