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

• ChemBase编号: 647086
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: n1c(cc(o1)CN(C(=O)CCc1cscc1)C)c1cnccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1cccnc1)C)CCc1cscc1
• InChI: InChI=1S/C17H17N3O2S/c1-20(17(21)5-4-13-6-8-23-12-13)11-15-9-16(19-22-15)14-3-2-7-18-10-14/h2-3,6-10,12H,4-5,11H2,1H3
• InChIKey: PMLMWUWOEAHGJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2848227
• LogD (pH = 7.4): 2.300631
• Log P: 2.300837
• 摩尔折射率: 89.2274 cm^3
• 极化性: 35.02385 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: 1.1
• LOG S: -2.53
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6