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

• ChemBase编号: 346100
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: c12c(OC(CN(C1)CCNC(=O)Cc1cc(ccc1)C)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)Cc2cccc(c2)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C23H30N2O3/c1-4-20-16-25(15-19-14-21(27-3)8-9-22(19)28-20)11-10-24-23(26)13-18-7-5-6-17(2)12-18/h5-9,12,14,20H,4,10-11,13,15-16H2,1-3H3,(H,24,26)
• InChIKey: WMUJWQCRWFRMAX-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-methylphenyl)acetamide
• IUPAC传统名: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-(3-methylphenyl)acetamide
• 别名: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.616554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.092413
• LogD (pH = 7.4): 3.5463018
• Log P: 3.7364964
• 摩尔折射率: 111.6576 cm^3
• 极化性: 43.457985 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: 4.63
• LOG S: -4.02
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5