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

• ChemBase编号: 748175
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(C(=O)N2CCc3c(CC2)ccc(c3)OC)c(n2ncnc2)cccc1
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1ccccc1n1ncnc1
• InChI: InChI=1S/C20H20N4O2/c1-26-17-7-6-15-8-10-23(11-9-16(15)12-17)20(25)18-4-2-3-5-19(18)24-14-21-13-22-24/h2-7,12-14H,8-11H2,1H3
• InChIKey: YXQVVTAEXYNNOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC传统名: 7-methoxy-3-[2-(1,2,4-triazol-1-yl)benzoyl]-1,2,4,5-tetrahydro-3-benzazepine
• 别名: 7-methoxy-3-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-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): 2.5657923
• LogD (pH = 7.4): 2.5658875
• Log P: 2.5658886
• 摩尔折射率: 101.606 cm^3
• 极化性: 38.10258 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.32
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3