7-(2-methylphenyl)-4-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 825816
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(n(ccn1)C(C)C)CN1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1nccn1C(C)C)c1ccccc1C
• InChI: InChI=1S/C23H27N3O2/c1-16(2)26-9-8-24-22(26)15-25-10-11-28-23-19(14-25)12-18(13-21(23)27)20-7-5-4-6-17(20)3/h4-9,12-13,16,27H,10-11,14-15H2,1-3H3
• InChIKey: JQDLTIMQAFQSKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-4-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(1-isopropylimidazol-2-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(1-isopropyl-1H-imidazol-2-yl)methyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.645803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.434119
• LogD (pH = 7.4): 4.090589
• Log P: 4.1187563
• 摩尔折射率: 112.2117 cm^3
• 极化性: 44.362503 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 3.74
• LOG S: -4.14
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4