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

• ChemBase编号: 502148
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: n1c(onc1CC1CC1)CN(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cccc2)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C16H19N5O/c1-21(9-15-17-12-4-2-3-5-13(12)18-15)10-16-19-14(20-22-16)8-11-6-7-11/h2-5,11H,6-10H2,1H3,(H,17,18)
• InChIKey: SUOJNXVZSNDOJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.48036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3019035
• LogD (pH = 7.4): 2.5256584
• Log P: 2.52942
• 摩尔折射率: 83.9926 cm^3
• 极化性: 32.949745 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 1.76
• LOG S: -2.64
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6