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

• ChemBase编号: 388467
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c(noc1CN(Cc1nc2c([nH]1)cccc2)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H19N5O2/c1-24(11-17-20-15-5-3-4-6-16(15)21-17)12-18-22-19(23-26-18)13-7-9-14(25-2)10-8-13/h3-10H,11-12H2,1-2H3,(H,20,21)
• InChIKey: WCPPXKSXWZGOLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.48036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.881854
• LogD (pH = 7.4): 3.2622173
• Log P: 3.2699697
• 摩尔折射率: 109.2682 cm^3
• 极化性: 39.194 Å^3
• 极化表面积: 80.07 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: 6
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.98
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 5