6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxo-N-[1-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 692542
• 分子式: C27H33N3O4S
• 平均质量: 495.63362
• 单一同位素质量: 495.21917755
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCOCC1)COc1ccc(cc1)C)C(=O)NC(c1sccc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1c(C(=O)NC(c2cccs2)C)c(=O)cc(n1CCN1CCOCC1)C
• InChI: InChI=1S/C27H33N3O4S/c1-19-6-8-22(9-7-19)34-18-23-26(27(32)28-21(3)25-5-4-16-35-25)24(31)17-20(2)30(23)11-10-29-12-14-33-15-13-29/h4-9,16-17,21H,10-15,18H2,1-3H3,(H,28,32)
• InChIKey: SXJGWJHFIHSOHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxo-N-[1-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxo-N-[1-(thiophen-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-methyl-2-[(4-methylphenoxy)methyl]-1-[2-(4-morpholinyl)ethyl]-4-oxo-N-[1-(2-thienyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.354688
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1503534
• LogD (pH = 7.4): 3.705079
• Log P: 3.7196581
• 摩尔折射率: 141.2022 cm^3
• 极化性: 53.181923 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.39
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 9