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

• ChemBase编号: 695329
• 分子式: C17H17N3O2S2
• 平均质量: 359.46578
• 单一同位素质量: 359.0762188
• SMILES: n1c(scc1CN(C(=O)CCn1c(=O)cccc1)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)CCn1ccccc1=O
• InChI: InChI=1S/C17H17N3O2S2/c1-19(15(21)7-9-20-8-3-2-6-16(20)22)11-13-12-24-17(18-13)14-5-4-10-23-14/h2-6,8,10,12H,7,9,11H2,1H3
• InChIKey: DDRLGTJRNYXMCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-oxo-1,2-dihydropyridin-1-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(2-oxopyridin-1-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• 别名: N-methyl-3-(2-oxo-1(2H)-pyridinyl)-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): 1.8625735
• LogD (pH = 7.4): 1.8625993
• Log P: 1.8625996
• 摩尔折射率: 106.6319 cm^3
• 极化性: 36.700333 Å^3
• 极化表面积: 53.51 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: 1.55
• LOG S: -3.15
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6