{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(cyclobutylmethyl)(oxolan-2-ylmethyl)amine

• ChemBase编号: 508111
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: n1c(noc1CN(CC1OCCC1)CC1CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C19H24ClN3O2/c20-16-8-6-15(7-9-16)19-21-18(25-22-19)13-23(11-14-3-1-4-14)12-17-5-2-10-24-17/h6-9,14,17H,1-5,10-13H2
• InChIKey: UPIHPMIQZXAUMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9865135
• LogD (pH = 7.4): 3.7318504
• Log P: 4.3019476
• 摩尔折射率: 109.5574 cm^3
• 极化性: 38.604248 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 4.36
• LOG S: -3.2
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7