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

• ChemBase编号: 349524
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: c12c(OC(CN(C1)CCNC(=O)Cc1sccc1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)Cc2cccs2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C20H26N2O3S/c1-3-16-14-22(9-8-21-20(23)12-18-5-4-10-26-18)13-15-11-17(24-2)6-7-19(15)25-16/h4-7,10-11,16H,3,8-9,12-14H2,1-2H3,(H,21,23)
• InChIKey: LKOMYFNWYXMVPT-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-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-(thiophen-2-yl)acetamide
• 别名: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.3626995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5542792
• LogD (pH = 7.4): 2.9676445
• Log P: 3.1359565
• 摩尔折射率: 103.5063 cm^3
• 极化性: 40.345497 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: 3.77
• LOG S: -3.4
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5