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

• ChemBase编号: 739616
• 分子式: C19H19ClN2O4
• 平均质量: 374.81816
• 单一同位素质量: 374.10333478
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)CCC(=O)N)C1
• Canonical SMILES: NC(=O)CCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H19ClN2O4/c20-15-3-1-2-12(9-15)13-8-14-11-22(18(25)5-4-17(21)24)6-7-26-19(14)16(23)10-13/h1-3,8-10,23H,4-7,11H2,(H2,21,24)
• InChIKey: ANBTWOALMPLWDA-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]-4-oxobutanamide
• IUPAC传统名: 4-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-oxobutanamide
• 别名: 4-[7-(3-chlorophenyl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-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): 1.7779343
• LogD (pH = 7.4): 1.7754945
• Log P: 1.7779655
• 摩尔折射率: 98.0035 cm^3
• 极化性: 39.000717 Å^3
• 极化表面积: 92.86 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: 1.35
• LOG S: -3.09
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4