benzyl[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine

• ChemBase编号: 817942
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: n1c(noc1CN(Cc1ccccc1)C)C1CC1
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C14H17N3O/c1-17(9-11-5-3-2-4-6-11)10-13-15-14(16-18-13)12-7-8-12/h2-6,12H,7-10H2,1H3
• InChIKey: YXMZBUFXLZIGQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine
• IUPAC传统名: benzyl[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine
• 别名: N-benzyl-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7902062
• LogD (pH = 7.4): 2.7917514
• Log P: 2.8450413
• 摩尔折射率: 71.18 cm^3
• 极化性: 26.7913 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: 1.81
• LOG S: -1.51
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5