2-methyl-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 573451
• 分子式: C14H18N2OS2
• 平均质量: 294.43552
• 单一同位素质量: 294.08605521
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1csc(n1)C)Cc1cscc1)C
• InChI: InChI=1S/C14H18N2OS2/c1-10(2)6-16(7-12-4-5-18-8-12)14(17)13-9-19-11(3)15-13/h4-5,8-10H,6-7H2,1-3H3
• InChIKey: LCPGQLBXKNOEHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-isobutyl-2-methyl-N-(3-thienylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1881614
• LogD (pH = 7.4): 3.1881642
• Log P: 3.1881642
• 摩尔折射率: 79.6695 cm^3
• 极化性: 30.187511 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.02
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5