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

• ChemBase编号: 865926
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: n1c(noc1CN(CC1CC1)Cc1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CN(Cc1onc(n1)c1ccccc1)CC1CC1
• InChI: InChI=1S/C20H21N3O/c1-3-7-16(8-4-1)13-23(14-17-11-12-17)15-19-21-20(22-24-19)18-9-5-2-6-10-18/h1-10,17H,11-15H2
• InChIKey: AILORWSQFOKOBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4948537
• LogD (pH = 7.4): 4.218919
• Log P: 4.726643
• 摩尔折射率: 106.5095 cm^3
• 极化性: 37.179203 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: 4.17
• LOG S: -3.5
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7