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

• ChemBase编号: 335833
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: c12c(OC(CN(C1)CCNC(=O)COc1ccc(cc1)C)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)COc2ccc(cc2)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C23H30N2O4/c1-4-19-15-25(14-18-13-21(27-3)9-10-22(18)29-19)12-11-24-23(26)16-28-20-7-5-17(2)6-8-20/h5-10,13,19H,4,11-12,14-16H2,1-3H3,(H,24,26)
• InChIKey: QVQDKIHUIRFAEY-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-(4-methylphenoxy)acetamide
• IUPAC传统名: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-(4-methylphenoxy)acetamide
• 别名: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2-(4-methylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.036451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8940363
• LogD (pH = 7.4): 3.2688217
• Log P: 3.4190602
• 摩尔折射率: 112.8978 cm^3
• 极化性: 44.131836 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.8
• LOG S: -3.35
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6