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

• ChemBase编号: 569688
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c(onc1CCN(CC1Cc2c(OCC1)cccc2)C)C1CC1
• Canonical SMILES: CN(CC1CCOc2c(C1)cccc2)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C19H25N3O2/c1-22(10-8-18-20-19(24-21-18)15-6-7-15)13-14-9-11-23-17-5-3-2-4-16(17)12-14/h2-5,14-15H,6-13H2,1H3
• InChIKey: UADYMIYRTNSDSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13817112
• LogD (pH = 7.4): 1.7623556
• Log P: 3.4472573
• 摩尔折射率: 94.4386 cm^3
• 极化性: 35.798504 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.86
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6