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

• ChemBase编号: 368459
• 分子式: C22H26F2N2O3
• 平均质量: 404.4502464
• 单一同位素质量: 404.19114914
• SMILES: c12c(OC(CN(C1)CCNC(=O)Cc1cc(c(cc1)F)F)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)Cc2ccc(c(c2)F)F)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C22H26F2N2O3/c1-3-17-14-26(13-16-12-18(28-2)5-7-21(16)29-17)9-8-25-22(27)11-15-4-6-19(23)20(24)10-15/h4-7,10,12,17H,3,8-9,11,13-14H2,1-2H3,(H,25,27)
• InChIKey: KIBBHCZEBHJREP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.235402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8768244
• LogD (pH = 7.4): 3.3228114
• Log P: 3.508479
• 摩尔折射率: 107.0492 cm^3
• 极化性: 41.044064 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: 4.34
• LOG S: -4.15
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5