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

• ChemBase编号: 785249
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCC(=O)NCC
• Canonical SMILES: CCNC(=O)CCN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H23ClN2O3/c1-2-22-19(25)6-7-23-8-9-26-20-16(13-23)10-15(12-18(20)24)14-4-3-5-17(21)11-14/h3-5,10-12,24H,2,6-9,13H2,1H3,(H,22,25)
• InChIKey: XKBQBZXZRFZRPO-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-ethylpropanamide
• IUPAC传统名: 3-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-ethylpropanamide
• 别名: 3-[7-(3-chlorophenyl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-ethylpropanamide

理论计算性质

JChem

• Acid pKa: 9.6472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.97504586
• LogD (pH = 7.4): 2.6315637
• Log P: 3.0216885
• 摩尔折射率: 103.2683 cm^3
• 极化性: 41.146564 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.14
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5