1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-5-(thiomorpholine-4-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 474995
• 分子式: C26H33N3O4S
• 平均质量: 483.62292
• 单一同位素质量: 483.21917755
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1(c2ccccc2)CCCC1)C(=O)N1CCSCC1
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C26H33N3O4S/c1-33-14-11-28-17-21(23(30)22(18-28)25(32)29-12-15-34-16-13-29)24(31)27-19-26(9-5-6-10-26)20-7-3-2-4-8-20/h2-4,7-8,17-18H,5-6,9-16,19H2,1H3,(H,27,31)
• InChIKey: NWCALSQOELKTTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-5-(thiomorpholine-4-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-5-(thiomorpholine-4-carbonyl)pyridine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-5-(4-thiomorpholinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.312758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3841307
• LogD (pH = 7.4): 2.3841314
• Log P: 2.3841314
• 摩尔折射率: 135.4349 cm^3
• 极化性: 51.87923 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -5.27
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7