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

• ChemBase编号: 660921
• 分子式: C26H32N4O4S
• 平均质量: 496.62168
• 单一同位素质量: 496.21442652
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCOCC1)COc1ccc(cc1)C)C(=O)NCc1nc(sc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1n(CCN2CCOCC2)c(C)cc(=O)c1C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C26H32N4O4S/c1-18-4-6-22(7-5-18)34-16-23-25(26(32)27-15-21-17-35-20(3)28-21)24(31)14-19(2)30(23)9-8-29-10-12-33-13-11-29/h4-7,14,17H,8-13,15-16H2,1-3H3,(H,27,32)
• InChIKey: JXGRZFHBPVAXFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.212497
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6832325
• LogD (pH = 7.4): 2.2389395
• Log P: 2.2535312
• 摩尔折射率: 139.0204 cm^3
• 极化性: 52.23875 Å^3
• 极化表面积: 84.0 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: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -4.19
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 9