N-cyclohexyl-3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-methylpropanamide

• ChemBase编号: 393892
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: c12c(OC(CN(C1)CCC(=O)N(C1CCCCC1)C)C)ccc(c2)C
• Canonical SMILES: CC1CN(CCC(=O)N(C2CCCCC2)C)Cc2c(O1)ccc(c2)C
• InChI: InChI=1S/C21H32N2O2/c1-16-9-10-20-18(13-16)15-23(14-17(2)25-20)12-11-21(24)22(3)19-7-5-4-6-8-19/h9-10,13,17,19H,4-8,11-12,14-15H2,1-3H3
• InChIKey: LLNXANHLYDQUAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.87421256
• LogD (pH = 7.4): 2.6386852
• Log P: 3.6701188
• 摩尔折射率: 101.9687 cm^3
• 极化性: 39.82873 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.7
• LOG S: -4.19
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4