4-(1-aminocyclopropanecarbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 474425
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)C2(CC2)N)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(C1(N)CC1)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C20H22N2O3/c1-13-4-2-3-5-16(13)14-10-15-12-22(19(24)20(21)6-7-20)8-9-25-18(15)17(23)11-14/h2-5,10-11,23H,6-9,12,21H2,1H3
• InChIKey: MILMJYLPGBVSNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-aminocyclopropanecarbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(1-aminocyclopropanecarbonyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(1-aminocyclopropyl)carbonyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.66214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13973358
• LogD (pH = 7.4): 1.518802
• Log P: 2.2794592
• 摩尔折射率: 96.1351 cm^3
• 极化性: 38.48769 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.98
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 2