N-cyclopropyl-4-ethyl-2-methyl-N-(thiophen-3-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 727540
• 分子式: C15H18N2OS2
• 平均质量: 306.44622
• 单一同位素质量: 306.08605521
• SMILES: c1(C(=O)N(C2CC2)Cc2cscc2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N(C1CC1)Cc1cscc1)C
• InChI: InChI=1S/C15H18N2OS2/c1-3-13-14(20-10(2)16-13)15(18)17(12-4-5-12)8-11-6-7-19-9-11/h6-7,9,12H,3-5,8H2,1-2H3
• InChIKey: DXQWAFXOKSWANI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-ethyl-2-methyl-N-(thiophen-3-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-4-ethyl-2-methyl-N-(thiophen-3-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-cyclopropyl-4-ethyl-2-methyl-N-(3-thienylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9878452
• LogD (pH = 7.4): 2.9879198
• Log P: 2.9879208
• 摩尔折射率: 82.511 cm^3
• 极化性: 31.226505 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: 2.13
• LOG S: -3.25
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5