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

• ChemBase编号: 344250
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: c12c(OC(CN(C1)CCNC(=O)CSC)CC)ccc(c2)OC
• Canonical SMILES: CSCC(=O)NCCN1CC(CC)Oc2c(C1)cc(OC)cc2
• InChI: InChI=1S/C17H26N2O3S/c1-4-14-11-19(8-7-18-17(20)12-23-3)10-13-9-15(21-2)5-6-16(13)22-14/h5-6,9,14H,4,7-8,10-12H2,1-3H3,(H,18,20)
• InChIKey: RQKSWKNHQXICHY-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-(methylsulfanyl)acetamide
• IUPAC传统名: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-(methylsulfanyl)acetamide
• 别名: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.39644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63391757
• LogD (pH = 7.4): 1.8939431
• Log P: 2.00231
• 摩尔折射率: 94.3747 cm^3
• 极化性: 37.003365 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: 3.14
• LOG S: -2.35
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4