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

• ChemBase编号: 831487
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: c1(nnc(o1)C)CN(C(=O)CCc1cnccc1)C
• Canonical SMILES: O=C(N(Cc1nnc(o1)C)C)CCc1cccnc1
• InChI: InChI=1S/C13H16N4O2/c1-10-15-16-12(19-10)9-17(2)13(18)6-5-11-4-3-7-14-8-11/h3-4,7-8H,5-6,9H2,1-2H3
• InChIKey: XAWKJZDFNNRQGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7114678
• LogD (pH = 7.4): -0.62087834
• Log P: -0.6195561
• 摩尔折射率: 70.7312 cm^3
• 极化性: 26.348257 Å^3

Provided by Chembridge

• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: -0.32
• LOG S: -0.84