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

• ChemBase编号: 828673
• 分子式: C19H20ClNO4
• 平均质量: 361.8194
• 单一同位素质量: 361.10808581
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C1)C(C(=O)OC)C
• Canonical SMILES: COC(=O)C(N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H20ClNO4/c1-12(19(23)24-2)21-6-7-25-18-15(11-21)8-14(10-17(18)22)13-4-3-5-16(20)9-13/h3-5,8-10,12,22H,6-7,11H2,1-2H3
• InChIKey: AYUVAVWXXKDEQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanoate
• IUPAC传统名: methyl 2-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoate
• 别名: methyl 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: 9.64199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5061312
• LogD (pH = 7.4): 3.7197368
• Log P: 3.7257926
• 摩尔折射率: 96.3644 cm^3
• 极化性: 38.861923 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -3.92
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4