N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 571427
• 分子式: C19H24N6O4
• 平均质量: 400.43166
• 单一同位素质量: 400.18590328
• SMILES: c1(nc(on1)CCC(=O)NC(c1n(cnn1)CCOC)C)c1c(OC)cccc1
• Canonical SMILES: COCCn1cnnc1C(NC(=O)CCc1onc(n1)c1ccccc1OC)C
• InChI: InChI=1S/C19H24N6O4/c1-13(19-23-20-12-25(19)10-11-27-2)21-16(26)8-9-17-22-18(24-29-17)14-6-4-5-7-15(14)28-3/h4-7,12-13H,8-11H2,1-3H3,(H,21,26)
• InChIKey: NSDBOHAXTBMYTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.478085
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.66547185
• LogD (pH = 7.4): 0.6655747
• Log P: 0.6655794
• 摩尔折射率: 118.146 cm^3
• 极化性: 40.385002 Å^3
• 极化表面积: 117.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -1.53
• LOG S: -2.12
• 极化表面积: 117.19 Å^2
• 可自由旋转的化学键: 10