3-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-(thiomorpholin-4-yl)propan-1-one

• ChemBase编号: 449140
• 分子式: C18H25ClN2O2S
• 平均质量: 368.9213
• 单一同位素质量: 368.13252673
• SMILES: c12c(CN(CCC(=O)N3CCSCC3)CC(O1)CC)ccc(c2)Cl
• Canonical SMILES: CCC1CN(CCC(=O)N2CCSCC2)Cc2c(O1)cc(Cl)cc2
• InChI: InChI=1S/C18H25ClN2O2S/c1-2-16-13-20(6-5-18(22)21-7-9-24-10-8-21)12-14-3-4-15(19)11-17(14)23-16/h3-4,11,16H,2,5-10,12-13H2,1H3
• InChIKey: FEPKOKILKJHRNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-(thiomorpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(thiomorpholin-4-yl)propan-1-one
• 别名: 8-chloro-2-ethyl-4-[3-oxo-3-(4-thiomorpholinyl)propyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6804099
• LogD (pH = 7.4): 2.380729
• Log P: 2.8451529
• 摩尔折射率: 100.6022 cm^3
• 极化性: 39.311626 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: 4.37
• LOG S: -3.76
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3