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

• ChemBase编号: 506252
• 分子式: C14H25N3O2
• 平均质量: 267.3672
• 单一同位素质量: 267.19467706
• SMILES: n1c(onc1CCC)CN(CC1OCCC1)CCC
• Canonical SMILES: CCCN(Cc1onc(n1)CCC)CC1CCCO1
• InChI: InChI=1S/C14H25N3O2/c1-3-6-13-15-14(19-16-13)11-17(8-4-2)10-12-7-5-9-18-12/h12H,3-11H2,1-2H3
• InChIKey: DVQQJWWWPNAXLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0874177
• LogD (pH = 7.4): 2.47673
• Log P: 2.6329234
• 摩尔折射率: 75.9234 cm^3
• 极化性: 28.954006 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: 2.39
• LOG S: -1.04
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4