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

• ChemBase编号: 316533
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: c12c(OC(CN(C1)CCNC(=O)Cc1cc(F)ccc1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)Cc2cccc(c2)F)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C22H27FN2O3/c1-3-19-15-25(14-17-13-20(27-2)7-8-21(17)28-19)10-9-24-22(26)12-16-5-4-6-18(23)11-16/h4-8,11,13,19H,3,9-10,12,14-15H2,1-2H3,(H,24,26)
• InChIKey: DZGTTXMLLUMGQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.869813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7378755
• LogD (pH = 7.4): 3.181461
• Log P: 3.365777
• 摩尔折射率: 106.8328 cm^3
• 极化性: 41.347103 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.27
• LOG S: -3.82
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5