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

• ChemBase编号: 629571
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: c1(nc(on1)CN(Cc1nc2c([nH]1)cccc2)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(OC)ccc(c1OC)c1noc(n1)CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H23N5O4/c1-26(11-17-22-14-7-5-6-8-15(14)23-17)12-18-24-21(25-30-18)13-9-10-16(27-2)20(29-4)19(13)28-3/h5-10H,11-12H2,1-4H3,(H,22,23)
• InChIKey: SJQFZUBXIKTYON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.48036
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4916453
• LogD (pH = 7.4): 2.870107
• Log P: 2.8778014
• 摩尔折射率: 122.1946 cm^3
• 极化性: 44.231937 Å^3
• 极化表面积: 98.53 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: 1
• Log P: 1.48
• LOG S: -3.22
• 极化表面积: 98.53 Å^2
• 可自由旋转的化学键: 5