3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(quinolin-6-ylmethyl)propanamide

• ChemBase编号: 830073
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: c1(nnc(o1)CCC(=O)NCc1cc2c(nccc2)cc1)C(c1ccccc1)OC
• Canonical SMILES: COC(c1nnc(o1)CCC(=O)NCc1ccc2c(c1)cccn2)c1ccccc1
• InChI: InChI=1S/C23H22N4O3/c1-29-22(17-6-3-2-4-7-17)23-27-26-21(30-23)12-11-20(28)25-15-16-9-10-19-18(14-16)8-5-13-24-19/h2-10,13-14,22H,11-12,15H2,1H3,(H,25,28)
• InChIKey: GUWVTKFUYHRQAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(quinolin-6-ylmethyl)propanamide
• IUPAC传统名: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(quinolin-6-ylmethyl)propanamide
• 别名: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(6-quinolinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.864062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0505044
• LogD (pH = 7.4): 2.0863678
• Log P: 2.0868468
• 摩尔折射率: 112.8224 cm^3
• 极化性: 44.170147 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.13
• LOG S: -5.19
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7