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

• ChemBase编号: 692404
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: C(=O)(N1CCc2c(CC1)ccc(c2)OC)Cc1nc[nH]c1
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)Cc1nc[nH]c1
• InChI: InChI=1S/C16H19N3O2/c1-21-15-3-2-12-4-6-19(7-5-13(12)8-15)16(20)9-14-10-17-11-18-14/h2-3,8,10-11H,4-7,9H2,1H3,(H,17,18)
• InChIKey: FIUAXBLTQZHRND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-4-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)ethan-1-one
• IUPAC传统名: 2-(1H-imidazol-4-yl)-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
• 别名: 3-(1H-imidazol-4-ylacetyl)-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

理论计算性质

JChem

• Acid pKa: 12.99872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6973228
• LogD (pH = 7.4): 1.3773462
• Log P: 1.4141355
• 摩尔折射率: 80.7044 cm^3
• 极化性: 30.778887 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.44
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3