[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[(4-methylphenyl)methyl]amine

• ChemBase编号: 543990
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: n1c(noc1CN(Cc1ccc(cc1)C)C)C1CC1
• Canonical SMILES: CN(Cc1onc(n1)C1CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C15H19N3O/c1-11-3-5-12(6-4-11)9-18(2)10-14-16-15(17-19-14)13-7-8-13/h3-6,13H,7-10H2,1-2H3
• InChIKey: IZNGKKIPNOPDQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[(4-methylphenyl)methyl]amine
• IUPAC传统名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[(4-methylphenyl)methyl]amine
• 别名: 1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-(4-methylbenzyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2385268
• LogD (pH = 7.4): 3.2846725
• Log P: 3.3448482
• 摩尔折射率: 76.2212 cm^3
• 极化性: 28.555504 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.12
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5