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

• ChemBase编号: 400942
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: n1c(noc1CN(Cc1nc2c([nH]1)cccc2)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1nc2c([nH]1)cccc2)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17N5O3/c1-24(9-17-20-13-4-2-3-5-14(13)21-17)10-18-22-19(23-27-18)12-6-7-15-16(8-12)26-11-25-15/h2-8H,9-11H2,1H3,(H,20,21)
• InChIKey: SFPMTFWLZUIMHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.48036
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7652695
• LogD (pH = 7.4): 3.145407
• Log P: 3.1531525
• 摩尔折射率: 108.5719 cm^3
• 极化性: 39.132885 Å^3
• 极化表面积: 89.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.63
• 极化表面积: 89.3 Å^2
• 可自由旋转的化学键: 5