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

• ChemBase编号: 694271
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H23ClN2O3/c22-17-3-1-2-14(11-17)15-10-16-13-24(7-6-20(26)23-18-4-5-18)8-9-27-21(16)19(25)12-15/h1-3,10-12,18,25H,4-9,13H2,(H,23,26)
• InChIKey: JBRFOZVEMNTSGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.646672
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1287286
• LogD (pH = 7.4): 2.7673862
• Log P: 3.1304452
• 摩尔折射率: 105.7309 cm^3
• 极化性: 42.25935 Å^3
• 极化表面积: 61.8 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.1
• 极化表面积: 61.8 Å^2