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

• ChemBase编号: 454145
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C1)C(C(=O)NC1CC1)C
• Canonical SMILES: O=C(C(N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C)NC1CC1
• InChI: InChI=1S/C21H23ClN2O3/c1-13(21(26)23-18-5-6-18)24-7-8-27-20-16(12-24)9-15(11-19(20)25)14-3-2-4-17(22)10-14/h2-4,9-11,13,18,25H,5-8,12H2,1H3,(H,23,26)
• InChIKey: WMZFAFIFNARPQM-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-cyclopropylpropanamide
• IUPAC传统名: 2-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-cyclopropylpropanamide
• 别名: 2-[7-(3-chlorophenyl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 9.642206
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6521022
• LogD (pH = 7.4): 3.430766
• Log P: 3.4621966
• 摩尔折射率: 105.5254 cm^3
• 极化性: 42.25935 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: 3.27
• LOG S: -4.81
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4