methyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})(quinolin-4-ylmethyl)amine

• ChemBase编号: 377560
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1c(noc1CC(C)C)CN(Cc1c2c(ncc1)cccc2)C
• Canonical SMILES: CN(Cc1ccnc2c1cccc2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H22N4O/c1-13(2)10-18-20-17(21-23-18)12-22(3)11-14-8-9-19-16-7-5-4-6-15(14)16/h4-9,13H,10-12H2,1-3H3
• InChIKey: VVGRYQZVTWHTED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})(quinolin-4-ylmethyl)amine
• IUPAC传统名: methyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})(quinolin-4-ylmethyl)amine
• 别名: 1-(5-isobutyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-(quinolin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0311234
• LogD (pH = 7.4): 3.6437423
• Log P: 3.6612
• 摩尔折射率: 91.4786 cm^3
• 极化性: 35.994278 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.77
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6