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

• ChemBase编号: 419497
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C(=O)CNC(=O)N)C1
• Canonical SMILES: NC(=O)NCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C19H21N3O4/c1-12-4-2-3-5-15(12)13-8-14-11-22(17(24)10-21-19(20)25)6-7-26-18(14)16(23)9-13/h2-5,8-9,23H,6-7,10-11H2,1H3,(H3,20,21,25)
• InChIKey: IAEFRKAYXGKSSP-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]-2-oxoethyl}urea
• IUPAC传统名: 2-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethylurea
• 别名: N-{2-[9-hydroxy-7-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}urea

理论计算性质

JChem

• Acid pKa: 9.644256
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2305624
• LogD (pH = 7.4): 1.2281427
• Log P: 1.2305933
• 摩尔折射率: 97.0046 cm^3
• 极化性: 38.184666 Å^3
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.13
• LOG S: -2.76
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 3