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

• ChemBase编号: 721477
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: c1(nc(on1)CCC(=O)N(Cc1c2c(nccc2)ccc1)C)c1occc1
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C20H18N4O3/c1-24(13-14-5-2-7-16-15(14)6-3-11-21-16)19(25)10-9-18-22-20(23-27-18)17-8-4-12-26-17/h2-8,11-12H,9-10,13H2,1H3
• InChIKey: LIZPITNXHYAZCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• IUPAC传统名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• 别名: 3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(5-quinolinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.74912
• LogD (pH = 7.4): 2.7668974
• Log P: 2.7671294
• 摩尔折射率: 109.9596 cm^3
• 极化性: 39.215897 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: 2.06
• LOG S: -3.6
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6