3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N,N-diethylpropanamide

• ChemBase编号: 323313
• 分子式: C17H25ClN2O2
• 平均质量: 324.8456
• 单一同位素质量: 324.16045573
• SMILES: c12c(OC(CN(C1)CCC(=O)N(CC)CC)C)ccc(c2)Cl
• Canonical SMILES: CCN(C(=O)CCN1CC(C)Oc2c(C1)cc(Cl)cc2)CC
• InChI: InChI=1S/C17H25ClN2O2/c1-4-20(5-2)17(21)8-9-19-11-13(3)22-16-7-6-15(18)10-14(16)12-19/h6-7,10,13H,4-5,8-9,11-12H2,1-3H3
• InChIKey: ZLNNYAIBFKWKJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N,N-diethylpropanamide
• IUPAC传统名: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N,N-diethylpropanamide
• 别名: 3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N,N-diethylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.69155693
• LogD (pH = 7.4): 2.325585
• Log P: 2.6750875
• 摩尔折射率: 90.2153 cm^3
• 极化性: 35.123573 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.94
• LOG S: -2.46
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3