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

• ChemBase编号: 427098
• 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)CCNC(=O)C)C1
• Canonical SMILES: CC(=O)NCCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H21ClN2O4/c1-13(24)22-6-5-19(26)23-7-8-27-20-16(12-23)9-15(11-18(20)25)14-3-2-4-17(21)10-14/h2-4,9-11,25H,5-8,12H2,1H3,(H,22,24)
• InChIKey: OSRBGHGXTGYBBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8917437
• LogD (pH = 7.4): 1.8893038
• Log P: 1.8917749
• 摩尔折射率: 102.7909 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