3-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[3-(pyridin-3-yloxy)propyl]propanamide

• ChemBase编号: 349135
• 分子式: C22H28ClN3O3
• 平均质量: 417.92902
• 单一同位素质量: 417.18191945
• SMILES: c12c(CN(CCC(=O)NCCCOc3cnccc3)CC(O1)CC)ccc(c2)Cl
• Canonical SMILES: CCC1CN(CCC(=O)NCCCOc2cccnc2)Cc2c(O1)cc(Cl)cc2
• InChI: InChI=1S/C22H28ClN3O3/c1-2-19-16-26(15-17-6-7-18(23)13-21(17)29-19)11-8-22(27)25-10-4-12-28-20-5-3-9-24-14-20/h3,5-7,9,13-14,19H,2,4,8,10-12,15-16H2,1H3,(H,25,27)
• InChIKey: FACYANXFTBYNML-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)-N-[3-(pyridin-3-yloxy)propyl]propanamide
• IUPAC传统名: 3-(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(pyridin-3-yloxy)propyl]propanamide
• 别名: 3-(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[3-(3-pyridinyloxy)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.806153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5522965
• LogD (pH = 7.4): 2.3086097
• Log P: 2.746655
• 摩尔折射率: 113.6061 cm^3
• 极化性: 44.512367 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.73
• LOG S: -4.82
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8