N-(4-methyl-1,3-thiazol-2-yl)-N'-[(5-methylthiophen-2-yl)methyl]-N'-(prop-2-en-1-yl)ethanediamide

• ChemBase编号: 637702
• 分子式: C15H17N3O2S2
• 平均质量: 335.44438
• 单一同位素质量: 335.0762188
• SMILES: c1(NC(=O)C(=O)N(Cc2sc(cc2)C)CC=C)nc(cs1)C
• Canonical SMILES: C=CCN(C(=O)C(=O)Nc1scc(n1)C)Cc1ccc(s1)C
• InChI: InChI=1S/C15H17N3O2S2/c1-4-7-18(8-12-6-5-11(3)22-12)14(20)13(19)17-15-16-10(2)9-21-15/h4-6,9H,1,7-8H2,2-3H3,(H,16,17,19)
• InChIKey: IHVSEGDAXVMWAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-1,3-thiazol-2-yl)-N'-[(5-methylthiophen-2-yl)methyl]-N'-(prop-2-en-1-yl)ethanediamide
• IUPAC传统名: N-(4-methyl-1,3-thiazol-2-yl)-N'-[(5-methylthiophen-2-yl)methyl]-N'-(prop-2-en-1-yl)ethanediamide
• 别名: N-allyl-N'-(4-methyl-1,3-thiazol-2-yl)-N-[(5-methyl-2-thienyl)methyl]ethanediamide

理论计算性质

JChem

• Acid pKa: 9.935097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.299822
• LogD (pH = 7.4): 3.2986362
• Log P: 3.2998378
• 摩尔折射率: 89.3262 cm^3
• 极化性: 33.16023 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: 2.32
• LOG S: -3.63
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6