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

• ChemBase编号: 612863
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n1c(noc1CCC(=O)N(CCc1c(ncs1)C)C)c1cnccc1
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H19N5O2S/c1-12-14(25-11-19-12)7-9-22(2)16(23)6-5-15-20-17(21-24-15)13-4-3-8-18-10-13/h3-4,8,10-11H,5-7,9H2,1-2H3
• InChIKey: JMGPOKAONCVTDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5203272
• LogD (pH = 7.4): 1.5264087
• Log P: 1.5264868
• 摩尔折射率: 105.9399 cm^3
• 极化性: 36.247433 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.03
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 7