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

• ChemBase编号: 856076
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(nnc(o1)CN1CCc2c(CC1)ccc(c2)OC)c1cnccc1
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)Cc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C19H20N4O2/c1-24-17-5-4-14-6-9-23(10-7-15(14)11-17)13-18-21-22-19(25-18)16-3-2-8-20-12-16/h2-5,8,11-12H,6-7,9-10,13H2,1H3
• InChIKey: BTEOOAMNGUEUPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.66223896
• LogD (pH = 7.4): 1.0833173
• Log P: 1.6716981
• 摩尔折射率: 106.9384 cm^3
• 极化性: 36.78124 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.44
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4