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

• ChemBase编号: 392582
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: n1c(noc1CN(C(=O)CCc1occc1)C)c1cnccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1cccnc1)C)CCc1ccco1
• InChI: InChI=1S/C16H16N4O3/c1-20(15(21)7-6-13-5-3-9-22-13)11-14-18-16(19-23-14)12-4-2-8-17-10-12/h2-5,8-10H,6-7,11H2,1H3
• InChIKey: NLFVBFXQWCDKJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4568896
• LogD (pH = 7.4): 1.4625922
• Log P: 1.4626656
• 摩尔折射率: 93.937 cm^3
• 极化性: 31.727976 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.99
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6