2-{4-[2-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperazin-1-yl}-N,N-dimethylacetamide

• ChemBase编号: 376415
• 分子式: C21H31ClN4O3
• 平均质量: 422.94884
• 单一同位素质量: 422.20846855
• SMILES: N1(CC(=O)N2CCN(CC(=O)N(C)C)CC2)Cc2c(OC(C1)CC)cc(cc2)Cl
• Canonical SMILES: CCC1CN(CC(=O)N2CCN(CC2)CC(=O)N(C)C)Cc2c(O1)cc(Cl)cc2
• InChI: InChI=1S/C21H31ClN4O3/c1-4-18-13-25(12-16-5-6-17(22)11-19(16)29-18)15-21(28)26-9-7-24(8-10-26)14-20(27)23(2)3/h5-6,11,18H,4,7-10,12-15H2,1-3H3
• InChIKey: ITHXNLBTPWCMAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperazin-1-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{4-[2-(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-1-yl}-N,N-dimethylacetamide
• 别名: 2-{4-[(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetyl]-1-piperazinyl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.049739867
• LogD (pH = 7.4): 1.1732624
• Log P: 1.2124937
• 摩尔折射率: 114.293 cm^3
• 极化性: 44.527363 Å^3
• 极化表面积: 56.33 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: 5
• 质子供体: 0
• Log P: 3.81
• LOG S: -0.29
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4