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

• ChemBase编号: 393724
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: n1c(noc1CN(Cc1ccccc1)CC1CCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CN(Cc1onc(n1)c1ccccc1)CC1CCC1
• InChI: InChI=1S/C21H23N3O/c1-3-8-17(9-4-1)14-24(15-18-10-7-11-18)16-20-22-21(23-25-20)19-12-5-2-6-13-19/h1-6,8-9,12-13,18H,7,10-11,14-16H2
• InChIKey: KCOBUYXIHMDYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(cyclobutylmethyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: benzyl(cyclobutylmethyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: N-benzyl-1-cyclobutyl-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): 2.7774873
• LogD (pH = 7.4): 4.534384
• Log P: 5.1468825
• 摩尔折射率: 111.1105 cm^3
• 极化性: 39.024982 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.73
• LOG S: -3.6
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7