3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase编号: 766313
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(nnc(o1)CN1CCc2c(CC1)ccc(c2)OC)C1CC1
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C17H21N3O2/c1-21-15-5-4-12-6-8-20(9-7-14(12)10-15)11-16-18-19-17(22-16)13-2-3-13/h4-5,10,13H,2-3,6-9,11H2,1H3
• InChIKey: DOZLSNCGUBMLBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC传统名: 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine
• 别名: 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09708407
• LogD (pH = 7.4): 1.4819214
• Log P: 1.7674613
• 摩尔折射率: 85.8336 cm^3
• 极化性: 32.11634 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.39
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4