N3-cyclooctyl-1-(2-methoxyethyl)-N5-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 793638
• 分子式: C24H34N4O4S
• 平均质量: 474.61616
• 单一同位素质量: 474.23007659
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCOC)C(=O)NC(c1nc(sc1)C)C
• Canonical SMILES: COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(c1)C(=O)NC(c1csc(n1)C)C
• InChI: InChI=1S/C24H34N4O4S/c1-16(21-15-33-17(2)26-21)25-23(30)19-13-28(11-12-32-3)14-20(22(19)29)24(31)27-18-9-7-5-4-6-8-10-18/h13-16,18H,4-12H2,1-3H3,(H,25,30)(H,27,31)
• InChIKey: XCXBBKGQIPRRSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclooctyl-1-(2-methoxyethyl)-N5-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclooctyl-1-(2-methoxyethyl)-N5-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-cyclooctyl-1-(2-methoxyethyl)-N'-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.909545
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4618955
• LogD (pH = 7.4): 2.4627397
• Log P: 2.4627519
• 摩尔折射率: 127.9906 cm^3
• 极化性: 49.123238 Å^3
• 极化表面积: 100.63 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: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -6.46
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7