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

• ChemBase编号: 671740
• 分子式: C27H31N3O4S
• 平均质量: 493.61774
• 单一同位素质量: 493.20352749
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1(c2ccccc2)CCCC1)C(=O)NCc1sccc1
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)NCc1cccs1
• InChI: InChI=1S/C27H31N3O4S/c1-34-14-13-30-17-22(25(32)28-16-21-10-7-15-35-21)24(31)23(18-30)26(33)29-19-27(11-5-6-12-27)20-8-3-2-4-9-20/h2-4,7-10,15,17-18H,5-6,11-14,16,19H2,1H3,(H,28,32)(H,29,33)
• InChIKey: XSPSUIDTJJSLOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.763986
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4366508
• LogD (pH = 7.4): 3.436651
• Log P: 3.436651
• 摩尔折射率: 136.6806 cm^3
• 极化性: 52.2707 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 2.38
• LOG S: -6.34
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 9