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

• ChemBase编号: 709561
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCC(=O)NC
• Canonical SMILES: CNC(=O)CCN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H21ClN2O3/c1-21-18(24)5-6-22-7-8-25-19-15(12-22)9-14(11-17(19)23)13-3-2-4-16(20)10-13/h2-4,9-11,23H,5-8,12H2,1H3,(H,21,24)
• InChIKey: JNGGMDWLTLTPIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.647867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5675878
• LogD (pH = 7.4): 2.2426777
• Log P: 2.6648805
• 摩尔折射率: 98.5197 cm^3
• 极化性: 39.304585 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.59
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4