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

• ChemBase编号: 666810
• 分子式: C20H22ClNO4
• 平均质量: 375.84598
• 单一同位素质量: 375.12373587
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C1)C(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C(N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C20H22ClNO4/c1-3-25-20(24)13(2)22-7-8-26-19-16(12-22)9-15(11-18(19)23)14-5-4-6-17(21)10-14/h4-6,9-11,13,23H,3,7-8,12H2,1-2H3
• InChIKey: BFRAZJTYZJRXHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.641993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.843793
• LogD (pH = 7.4): 4.0761385
• Log P: 4.0826006
• 摩尔折射率: 101.113 cm^3
• 极化性: 40.702843 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 4.15
• LOG S: -4.48
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5