(2E)-3-(3,4-difluorophenyl)-1-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)prop-2-en-1-one

• ChemBase编号: 487820
• 分子式: C20H19F2NO2
• 平均质量: 343.3671664
• 单一同位素质量: 343.13838529
• SMILES: N1(C(=O)/C=C/c2cc(c(cc2)F)F)Cc2c(OC(C1)C)ccc(c2)C
• Canonical SMILES: CC1CN(Cc2c(O1)ccc(c2)C)C(=O)/C=C/c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H19F2NO2/c1-13-3-7-19-16(9-13)12-23(11-14(2)25-19)20(24)8-5-15-4-6-17(21)18(22)10-15/h3-10,14H,11-12H2,1-2H3/b8-5+
• InChIKey: MAZIFRMCJZOQLU-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3,4-difluorophenyl)-1-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-3-(3,4-difluorophenyl)-1-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)prop-2-en-1-one
• 别名: 4-[(2E)-3-(3,4-difluorophenyl)-2-propenoyl]-2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.387172
• LogD (pH = 7.4): 4.387173
• Log P: 4.387173
• 摩尔折射率: 93.6751 cm^3
• 极化性: 34.89121 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.72
• LOG S: -5.04
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2