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

• ChemBase编号: 526197
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CC(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C21H25ClN2O3/c1-3-14(2)23-20(26)13-24-7-8-27-21-17(12-24)9-16(11-19(21)25)15-5-4-6-18(22)10-15/h4-6,9-11,14,25H,3,7-8,12-13H2,1-2H3,(H,23,26)
• InChIKey: SJTNGDDFBVFHTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1323175
• LogD (pH = 7.4): 3.7056723
• Log P: 3.7237732
• 摩尔折射率: 107.5117 cm^3
• 极化性: 42.988937 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: 3.96
• LOG S: -5.42
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5