{2-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}urea

• ChemBase编号: 617560
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCNC(=O)N
• Canonical SMILES: NC(=O)NCCN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C19H23N3O3/c1-13-4-2-3-5-16(13)14-10-15-12-22(7-6-21-19(20)24)8-9-25-18(15)17(23)11-14/h2-5,10-11,23H,6-9,12H2,1H3,(H3,20,21,24)
• InChIKey: HUUGYGQIHOOBAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.646229
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9932188
• LogD (pH = 7.4): 2.0634885
• Log P: 2.130845
• 摩尔折射率: 97.3235 cm^3
• 极化性: 38.505108 Å^3
• 极化表面积: 87.82 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: 3
• Log P: 1.73
• LOG S: -3.17
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 4