5-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,4-oxadiazol-3-amine

• ChemBase编号: 662765
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1c(noc1CCC)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: CCCc1onc(n1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H21N3O2/c1-2-5-15-18-16(19-21-15)17-11-12-8-9-20-14-7-4-3-6-13(14)10-12/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,17,19)
• InChIKey: SEBGWSMPBPMXBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,4-oxadiazol-3-amine
• IUPAC传统名: 5-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,4-oxadiazol-3-amine
• 别名: 5-propyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,4-oxadiazol-3-amine

理论计算性质

JChem

• Acid pKa: 12.688744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2624748
• LogD (pH = 7.4): 3.2624745
• Log P: 3.2624767
• 摩尔折射率: 83.6543 cm^3
• 极化性: 30.695875 Å^3
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.22
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 5