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

• ChemBase编号: 333580
• 分子式: C28H35N3O4
• 平均质量: 477.5952
• 单一同位素质量: 477.26275662
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1(c2ccccc2)CCCC1)C(=O)N(CC=C)CC=C
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)N(CC=C)CC=C
• InChI: InChI=1S/C28H35N3O4/c1-4-15-31(16-5-2)27(34)24-20-30(17-18-35-3)19-23(25(24)32)26(33)29-21-28(13-9-10-14-28)22-11-7-6-8-12-22/h4-8,11-12,19-20H,1-2,9-10,13-18,21H2,3H3,(H,29,33)
• InChIKey: XKCNDTIOLXNSCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.433751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4854712
• LogD (pH = 7.4): 3.4854722
• Log P: 3.4854722
• 摩尔折射率: 138.4002 cm^3
• 极化性: 52.736393 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -4.76
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 11