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

• ChemBase编号: 639832
• 分子式: C17H19N3O2S2
• 平均质量: 361.48166
• 单一同位素质量: 361.09186886
• SMILES: n1c(scc1CN(C(=O)CCc1c(onc1C)C)C)c1sccc1
• Canonical SMILES: CN(C(=O)CCc1c(C)noc1C)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C17H19N3O2S2/c1-11-14(12(2)22-19-11)6-7-16(21)20(3)9-13-10-24-17(18-13)15-5-4-8-23-15/h4-5,8,10H,6-7,9H2,1-3H3
• InChIKey: IAEYSEBMQGNPQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• 别名: 3-(3,5-dimethyl-4-isoxazolyl)-N-methyl-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): 2.6580253
• LogD (pH = 7.4): 2.6581042
• Log P: 2.6581054
• 摩尔折射率: 106.0557 cm^3
• 极化性: 36.61113 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.11
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6