2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(5-fluoro-2-methylphenyl)methyl]acetamide

• ChemBase编号: 346624
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)CC(=O)NCc1c(ccc(c1)F)C
• Canonical SMILES: CCC1CN(CC(=O)NCc2cc(F)ccc2C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C22H27FN2O3/c1-4-19-13-25(12-17-10-20(27-3)7-8-21(17)28-19)14-22(26)24-11-16-9-18(23)6-5-15(16)2/h5-10,19H,4,11-14H2,1-3H3,(H,24,26)
• InChIKey: YWWWSNOZWRIXOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(5-fluoro-2-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(5-fluoro-2-methylphenyl)methyl]acetamide
• 别名: 2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(5-fluoro-2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.580364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6852975
• LogD (pH = 7.4): 3.600137
• Log P: 3.6421857
• 摩尔折射率: 107.1746 cm^3
• 极化性: 41.270107 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.77
• LOG S: -3.81
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4