N-{2-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}acetamide

• ChemBase编号: 700348
• 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)CNC(=O)C)C1
• Canonical SMILES: CC(=O)NCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H19ClN2O4/c1-12(23)21-10-18(25)22-5-6-26-19-15(11-22)7-14(9-17(19)24)13-3-2-4-16(20)8-13/h2-4,7-9,24H,5-6,10-11H2,1H3,(H,21,23)
• InChIKey: WSTNTYJLAHDVJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640269
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6547309
• LogD (pH = 7.4): 1.6522892
• Log P: 1.6547621
• 摩尔折射率: 98.0915 cm^3
• 极化性: 39.000717 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.48
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3