(cyclopropylmethyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propylamine

• ChemBase编号: 442689
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: n1c(noc1CN(CC1CC1)CCC)c1ccccc1
• Canonical SMILES: CCCN(Cc1onc(n1)c1ccccc1)CC1CC1
• InChI: InChI=1S/C16H21N3O/c1-2-10-19(11-13-8-9-13)12-15-17-16(18-20-15)14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3
• InChIKey: UWNOUHUYXGDWKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopropylmethyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propylamine
• IUPAC传统名: (cyclopropylmethyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propylamine
• 别名: (cyclopropylmethyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0267358
• LogD (pH = 7.4): 2.8152652
• Log P: 3.8437953
• 摩尔折射率: 91.1695 cm^3
• 极化性: 31.250454 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -2.65
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5