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

• ChemBase编号: 500076
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: n1c(onc1CCC)CN(CC1OCCC1)CC1CCC1
• Canonical SMILES: CCCc1noc(n1)CN(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C16H27N3O2/c1-2-5-15-17-16(21-18-15)12-19(10-13-6-3-7-13)11-14-8-4-9-20-14/h13-14H,2-12H2,1H3
• InChIKey: AINUODGHLQMHCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1120434
• LogD (pH = 7.4): 2.6857731
• Log P: 2.963629
• 摩尔折射率: 83.1938 cm^3
• 极化性: 31.90651 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -1.71
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6