N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 538993
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c1(nocc1)C(N(C(=O)CCc1cnccc1)C)C
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)CCc1cccnc1
• InChI: InChI=1S/C14H17N3O2/c1-11(13-7-9-19-16-13)17(2)14(18)6-5-12-4-3-8-15-10-12/h3-4,7-11H,5-6H2,1-2H3
• InChIKey: DDGFXRVSKIAZMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-(pyridin-3-yl)propanamide
• 别名: N-(1-isoxazol-3-ylethyl)-N-methyl-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1256428
• LogD (pH = 7.4): 1.2162323
• Log P: 1.2175546
• 摩尔折射率: 71.4516 cm^3
• 极化性: 27.270832 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: -0.03
• LOG S: -1.08
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5