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

• ChemBase编号: 447078
• 分子式: C16H19F4NO3
• 平均质量: 349.3205728
• 单一同位素质量: 349.13010635
• SMILES: C(C(F)F)(F)(F)COCC(=O)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C16H19F4NO3/c1-23-13-3-2-11-4-6-21(7-5-12(11)8-13)14(22)9-24-10-16(19,20)15(17)18/h2-3,8,15H,4-7,9-10H2,1H3
• InChIKey: GCPKCJJXJSIJAO-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-(2,2,3,3-tetrafluoropropoxy)ethan-1-one
• IUPAC传统名: 1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone
• 别名: 7-methoxy-3-[(2,2,3,3-tetrafluoropropoxy)acetyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

理论计算性质

JChem

• Acid pKa: 19.80735
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3052723
• LogD (pH = 7.4): 2.3052723
• Log P: 2.3052723
• 摩尔折射率: 79.0815 cm^3
• 极化性: 29.774397 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.61
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6