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

• ChemBase编号: 468470
• 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)N(Cc1sccc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1c(c(=O)cc(n1CCN1CCOCC1)C)C(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C27H33N3O4S/c1-20-6-8-22(9-7-20)34-19-24-26(27(32)28(3)18-23-5-4-16-35-23)25(31)17-21(2)30(24)11-10-29-12-14-33-15-13-29/h4-9,16-17H,10-15,18-19H2,1-3H3
• InChIKey: HYVONVRATKAMCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9574544
• LogD (pH = 7.4): 3.5121806
• Log P: 3.5267591
• 摩尔折射率: 141.6801 cm^3
• 极化性: 53.181995 Å^3
• 极化表面积: 62.32 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: 0
• Log P: 1.87
• LOG S: -3.32
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 9