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

• ChemBase编号: 327314
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c12c(c(cc(c2)c2ccc(cc2)C)O)OCCN(C(=O)CCNC(=O)N)C1
• Canonical SMILES: NC(=O)NCCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cc1)C
• InChI: InChI=1S/C20H23N3O4/c1-13-2-4-14(5-3-13)15-10-16-12-23(18(25)6-7-22-20(21)26)8-9-27-19(16)17(24)11-15/h2-5,10-11,24H,6-9,12H2,1H3,(H3,21,22,26)
• InChIKey: ORPCAPKQXMDQPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.650729
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4675756
• LogD (pH = 7.4): 1.4651916
• Log P: 1.4676061
• 摩尔折射率: 101.704 cm^3
• 极化性: 40.024147 Å^3
• 极化表面积: 104.89 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: 1.25
• LOG S: -2.96
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 4