N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide

• ChemBase编号: 464551
• 分子式: C29H27FN2O4
• 平均质量: 486.5340832
• 单一同位素质量: 486.19548557
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CC(=O)NCCN1CC(Oc2c(C1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2)C)NCCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C29H27FN2O4/c1-19-10-11-22-21(16-29(34)36-26(22)14-19)15-28(33)31-12-13-32-17-20-6-2-5-9-25(20)35-27(18-32)23-7-3-4-8-24(23)30/h2-11,14,16,27H,12-13,15,17-18H2,1H3,(H,31,33)
• InChIKey: ZDUZWAPMYHSPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide
• IUPAC传统名: N-{2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-2-(7-methyl-2-oxochromen-4-yl)acetamide
• 别名: N-{2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.79158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9936278
• LogD (pH = 7.4): 4.3398027
• Log P: 4.4780993
• 摩尔折射率: 135.4822 cm^3
• 极化性: 51.868668 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 4.49
• LOG S: -5.88
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6