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

• ChemBase编号: 648973
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: c1(nc(on1)CN(Cc1c2c(cncc2)ccc1)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C23H24N4O4/c1-27(13-16-7-5-6-15-12-24-11-10-17(15)16)14-20-25-23(26-31-20)18-8-9-19(28-2)22(30-4)21(18)29-3/h5-12H,13-14H2,1-4H3
• InChIKey: KMNTZHQKJIBDOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)(methyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)(methyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: (5-isoquinolinylmethyl)methyl{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.2201097
• LogD (pH = 7.4): 2.8714736
• Log P: 3.152034
• 摩尔折射率: 128.2504 cm^3
• 极化性: 46.52366 Å^3
• 极化表面积: 82.74 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: 8
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.42
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 5