7-methoxy-3-[2-(oxolan-3-yl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase编号: 523901
• 分子式: C17H25NO2
• 平均质量: 275.3859
• 单一同位素质量: 275.18852905
• SMILES: N1(CCc2c(CC1)ccc(c2)OC)CCC1COCC1
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)CCC1CCOC1
• InChI: InChI=1S/C17H25NO2/c1-19-17-3-2-15-5-9-18(10-6-16(15)12-17)8-4-14-7-11-20-13-14/h2-3,12,14H,4-11,13H2,1H3
• InChIKey: POIYVOXQZMNEAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9163861
• LogD (pH = 7.4): 0.22305195
• Log P: 2.5073078
• 摩尔折射率: 82.422 cm^3
• 极化性: 31.869623 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.6
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4