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

• ChemBase编号: 374319
• 分子式: C20H21ClN2O4
• 平均质量: 388.84474
• 单一同位素质量: 388.11898484
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)CCC(=O)NC)C1
• Canonical SMILES: CNC(=O)CCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H21ClN2O4/c1-22-18(25)5-6-19(26)23-7-8-27-20-15(12-23)9-14(11-17(20)24)13-3-2-4-16(21)10-13/h2-4,9-11,24H,5-8,12H2,1H3,(H,22,25)
• InChIKey: IUENGNCUZAGKSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0016103
• LogD (pH = 7.4): 1.9991704
• Log P: 2.0016415
• 摩尔折射率: 102.9002 cm^3
• 极化性: 40.83865 Å^3
• 极化表面积: 78.87 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: 1.53
• LOG S: -3.34
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4