N-(4-methyl-1,3-thiazol-2-yl)-N'-[(2-methylphenyl)methyl]-N'-(prop-2-en-1-yl)ethanediamide

• ChemBase编号: 709541
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(NC(=O)C(=O)N(Cc2c(C)cccc2)CC=C)nc(cs1)C
• Canonical SMILES: C=CCN(C(=O)C(=O)Nc1scc(n1)C)Cc1ccccc1C
• InChI: InChI=1S/C17H19N3O2S/c1-4-9-20(10-14-8-6-5-7-12(14)2)16(22)15(21)19-17-18-13(3)11-23-17/h4-8,11H,1,9-10H2,2-3H3,(H,18,19,21)
• InChIKey: COADVGOLJAXQLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-1,3-thiazol-2-yl)-N'-[(2-methylphenyl)methyl]-N'-(prop-2-en-1-yl)ethanediamide
• IUPAC传统名: N-(4-methyl-1,3-thiazol-2-yl)-N'-[(2-methylphenyl)methyl]-N'-(prop-2-en-1-yl)ethanediamide
• 别名: N-allyl-N-(2-methylbenzyl)-N'-(4-methyl-1,3-thiazol-2-yl)ethanediamide

理论计算性质

JChem

• Acid pKa: 9.935206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2545013
• LogD (pH = 7.4): 3.2533157
• Log P: 3.254517
• 摩尔折射率: 92.4212 cm^3
• 极化性: 34.454185 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.84
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6