(2Z)-2-fluoro-1-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-phenylprop-2-en-1-one

• ChemBase编号: 598193
• 分子式: C20H20FNO3
• 平均质量: 341.3761032
• 单一同位素质量: 341.14272173
• SMILES: N1(C(=O)/C(=C/c2ccccc2)/F)Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)C(=O)/C(=C/c1ccccc1)/F
• InChI: InChI=1S/C20H20FNO3/c1-14-12-22(13-16-8-9-17(24-2)11-19(16)25-14)20(23)18(21)10-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3/b18-10-
• InChIKey: SFOAXWGMLCETHZ-ZDLGFXPLSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-fluoro-1-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-phenylprop-2-en-1-one
• IUPAC传统名: (2Z)-2-fluoro-1-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-phenylprop-2-en-1-one
• 别名: 4-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.358286
• LogD (pH = 7.4): 3.358286
• Log P: 3.358286
• 摩尔折射率: 94.8672 cm^3
• 极化性: 36.00655 Å^3
• 极化表面积: 38.77 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: 0
• Log P: 4.85
• LOG S: -3.36
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2