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

• ChemBase编号: 548579
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(onc1CN(CC1Cc2c(OCC1)cccc2)C)C1CC1
• Canonical SMILES: CN(Cc1noc(n1)C1CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O2/c1-21(12-17-19-18(23-20-17)14-6-7-14)11-13-8-9-22-16-5-3-2-4-15(16)10-13/h2-5,13-14H,6-12H2,1H3
• InChIKey: CUZSVIAECFAGAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• IUPAC传统名: [(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• 别名: 1-(5-cyclopropyl-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): 1.8874159
• LogD (pH = 7.4): 3.1481402
• Log P: 3.2564769
• 摩尔折射率: 89.7392 cm^3
• 极化性: 34.035645 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: 2.5
• LOG S: -2.61
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5