2-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-methylacetamide

• ChemBase编号: 628461
• 分子式: C18H19ClN2O3
• 平均质量: 346.80806
• 单一同位素质量: 346.10842016
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C18H19ClN2O3/c1-20-17(23)11-21-5-6-24-18-14(10-21)7-13(9-16(18)22)12-3-2-4-15(19)8-12/h2-4,7-9,22H,5-6,10-11H2,1H3,(H,20,23)
• InChIKey: RKFCLGLBEBILQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-methylacetamide
• IUPAC传统名: 2-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide
• 别名: 2-[7-(3-chlorophenyl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 9.6421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8794049
• LogD (pH = 7.4): 2.411719
• Log P: 2.427868
• 摩尔折射率: 93.8203 cm^3
• 极化性: 37.463043 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.91
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3