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

• ChemBase编号: 669641
• 分子式: C19H20ClNO4
• 平均质量: 361.8194
• 单一同位素质量: 361.10808581
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H20ClNO4/c1-24-18(23)5-6-21-7-8-25-19-15(12-21)9-14(11-17(19)22)13-3-2-4-16(20)10-13/h2-4,9-11,22H,5-8,12H2,1H3
• InChIKey: XDALCFRNRQQKGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.643925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7682637
• LogD (pH = 7.4): 3.2077067
• Log P: 3.3940413
• 摩尔折射率: 96.5699 cm^3
• 极化性: 38.861927 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: 3.29
• LOG S: -3.64
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5