{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase编号: 566662
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(onc1CC1CC1)CN(Cc1nc2c([nH]1)c(ccc2)C)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)c(C)ccc2)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C17H21N5O/c1-11-4-3-5-13-17(11)20-15(18-13)9-22(2)10-16-19-14(21-23-16)8-12-6-7-12/h3-5,12H,6-10H2,1-2H3,(H,18,20)
• InChIKey: RQLUSTBFFSZSBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: {[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]amine
• 别名: 1-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 11.864863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6054268
• LogD (pH = 7.4): 3.02012
• Log P: 3.0292268
• 摩尔折射率: 89.0338 cm^3
• 极化性: 34.713768 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: 2.26
• LOG S: -3.14
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6