[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine

• ChemBase编号: 620396
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c(noc1CC)CN(CC1Cc2c(OCC1)cccc2)C
• Canonical SMILES: CCc1onc(n1)CN(CC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C17H23N3O2/c1-3-17-18-16(19-22-17)12-20(2)11-13-8-9-21-15-7-5-4-6-14(15)10-13/h4-7,13H,3,8-12H2,1-2H3
• InChIKey: ARMCJEHJNHSINS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• IUPAC传统名: [(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• 别名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.815618
• LogD (pH = 7.4): 3.0806153
• Log P: 3.1902497
• 摩尔折射率: 86.9669 cm^3
• 极化性: 32.92189 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.0
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5