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

• ChemBase编号: 623511
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: C(=O)(N1CCc2c(CC1)ccc(c2)OC)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C21H25FN2O2/c1-23(2)20(16-4-7-18(22)8-5-16)21(25)24-12-10-15-6-9-19(26-3)14-17(15)11-13-24/h4-9,14,20H,10-13H2,1-3H3
• InChIKey: JEZBTCOQBMKRFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
• 别名: 1-(4-fluorophenyl)-2-(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7157735
• LogD (pH = 7.4): 3.1194868
• Log P: 3.2830453
• 摩尔折射率: 101.403 cm^3
• 极化性: 38.819424 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: 4.12
• LOG S: -5.32
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4