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

• ChemBase编号: 780878
• 分子式: C20H20ClN3O
• 平均质量: 353.8453
• 单一同位素质量: 353.12948996
• SMILES: n1c(noc1CN(CC1CC1)Cc1ccccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN(Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C20H20ClN3O/c21-18-8-4-7-17(11-18)20-22-19(25-23-20)14-24(13-16-9-10-16)12-15-5-2-1-3-6-15/h1-8,11,16H,9-10,12-14H2
• InChIKey: VBUGBYCQFNBXEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0593295
• LogD (pH = 7.4): 4.783314
• Log P: 5.290831
• 摩尔折射率: 111.3143 cm^3
• 极化性: 39.017258 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: 4.88
• LOG S: -4.28
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7