N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 517523
• 分子式: C16H17N3OS3
• 平均质量: 363.52068
• 单一同位素质量: 363.05337518
• SMILES: n1c(scc1CN(C(=O)CCc1c(ncs1)C)C)c1sccc1
• Canonical SMILES: CN(C(=O)CCc1scnc1C)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C16H17N3OS3/c1-11-13(23-10-17-11)5-6-15(20)19(2)8-12-9-22-16(18-12)14-4-3-7-21-14/h3-4,7,9-10H,5-6,8H2,1-2H3
• InChIKey: IXLGEIPJFNWWFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• 别名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8848712
• LogD (pH = 7.4): 2.8852262
• Log P: 2.8852308
• 摩尔折射率: 104.6105 cm^3
• 极化性: 36.634476 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.56
• LOG S: -4.04
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6