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

• ChemBase编号: 452725
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)C2CNCC2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C1CNCC1
• InChI: InChI=1S/C21H24N2O3/c1-14-4-2-3-5-18(14)16-10-17-13-23(21(25)15-6-7-22-12-15)8-9-26-20(17)19(24)11-16/h2-5,10-11,15,22,24H,6-9,12-13H2,1H3
• InChIKey: ZZZPCNCESYTLJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.587696
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.74603534
• LogD (pH = 7.4): -0.26000312
• Log P: 1.5492787
• 摩尔折射率: 101.201 cm^3
• 极化性: 40.332226 Å^3
• 极化表面积: 61.8 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: 2.2
• LOG S: -3.65
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2