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

• ChemBase编号: 747307
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1(cnnc1)CCN1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)CCn1cnnc1
• InChI: InChI=1S/C15H20N4O/c1-20-15-3-2-13-4-6-18(7-5-14(13)10-15)8-9-19-11-16-17-12-19/h2-3,10-12H,4-9H2,1H3
• InChIKey: CZMZLTCFGGWHJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-[2-(4H-1,2,4-triazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC传统名: 7-methoxy-3-[2-(1,2,4-triazol-4-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepine
• 别名: 7-methoxy-3-[2-(4H-1,2,4-triazol-4-yl)ethyl]-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): -1.929527
• LogD (pH = 7.4): -0.20056717
• Log P: 1.0319963
• 摩尔折射率: 81.2852 cm^3
• 极化性: 29.983189 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -1.72
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4