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

• ChemBase编号: 581487
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H23NO4/c1-15(23)16-3-6-19(7-4-16)26-14-21(24)22-11-9-17-5-8-20(25-2)13-18(17)10-12-22/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: WWSOLUXXRFLWEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)ethan-1-one
• IUPAC传统名: 2-(4-acetylphenoxy)-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
• 别名: 1-{4-[2-(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-2-oxoethoxy]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.094378
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3869665
• LogD (pH = 7.4): 2.3869665
• Log P: 2.3869665
• 摩尔折射率: 99.7646 cm^3
• 极化性: 38.3752 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.32
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5