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

• ChemBase编号: 616411
• 分子式: C20H21NO3
• 平均质量: 323.38564
• 单一同位素质量: 323.15214354
• SMILES: N1(C(=O)C2CC2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C1CC1
• InChI: InChI=1S/C20H21NO3/c1-13-4-2-3-5-17(13)15-10-16-12-21(20(23)14-6-7-14)8-9-24-19(16)18(22)11-15/h2-5,10-11,14,22H,6-9,12H2,1H3
• InChIKey: NVLKDGZVBLCPFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropanecarbonyl-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-cyclopropanecarbonyl-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(cyclopropylcarbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.644263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4491873
• LogD (pH = 7.4): 3.4467678
• Log P: 3.4492183
• 摩尔折射率: 92.9236 cm^3
• 极化性: 36.96349 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.91
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2