1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-2-(3-phenylpyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 392539
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)CN2CC(CC2)c2ccccc2)CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-27-22-8-7-19-10-13-25(14-11-20(19)15-22)23(26)17-24-12-9-21(16-24)18-5-3-2-4-6-18/h2-8,15,21H,9-14,16-17H2,1H3
• InChIKey: XDHLVKZFFAKDBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)-2-(3-phenylpyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3-phenylpyrrolidin-1-yl)ethanone
• 别名: 7-methoxy-3-[(3-phenylpyrrolidin-1-yl)acetyl]-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): 0.54284734
• LogD (pH = 7.4): 2.3151536
• Log P: 3.108488
• 摩尔折射率: 108.9363 cm^3
• 极化性: 42.064884 Å^3
• 极化表面积: 32.78 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: 4.11
• LOG S: -5.37
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4