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

• ChemBase编号: 864818
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C1)C(C(=O)NCC)C
• Canonical SMILES: CCNC(=O)C(N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C20H23ClN2O3/c1-3-22-20(25)13(2)23-7-8-26-19-16(12-23)9-15(11-18(19)24)14-5-4-6-17(21)10-14/h4-6,9-11,13,24H,3,7-8,12H2,1-2H3,(H,22,25)
• InChIKey: WXVYURKCYRZRGK-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-ethylpropanamide
• IUPAC传统名: 2-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-ethylpropanamide
• 别名: 2-[7-(3-chlorophenyl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-ethylpropanamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.3234777
• Log P: 3.35344
• 摩尔折射率: 103.0628 cm^3
• 极化性: 41.14656 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
• Acid pKa: 9.642195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5629504

Provided by Chembridge

• Log P: 3.43
• LOG S: -4.86
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2