N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(1,2-oxazol-3-yl)ethyl]propanamide

• ChemBase编号: 862362
• 分子式: C13H17N3O2S
• 平均质量: 279.35798
• 单一同位素质量: 279.1041478
• SMILES: c1(nocc1)C(N(C(=O)CCc1c(ncs1)C)C)C
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)CCc1scnc1C
• InChI: InChI=1S/C13H17N3O2S/c1-9-12(19-8-14-9)4-5-13(17)16(3)10(2)11-6-7-18-15-11/h6-8,10H,4-5H2,1-3H3
• InChIKey: WETUMFPXYYGPMW-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-[1-(1,2-oxazol-3-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(1,2-oxazol-3-yl)ethyl]propanamide
• 别名: N-[1-(3-isoxazolyl)ethyl]-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3574959
• LogD (pH = 7.4): 1.3578252
• Log P: 1.3578293
• 摩尔折射率: 73.3465 cm^3
• 极化性: 27.755829 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 0.14
• LOG S: -2.67
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5