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

• ChemBase编号: 650885
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1c(nc[nH]1)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1[nH]cnc1C)c1ccccc1C
• InChI: InChI=1S/C21H23N3O2/c1-14-5-3-4-6-18(14)16-9-17-11-24(12-19-15(2)22-13-23-19)7-8-26-21(17)20(25)10-16/h3-6,9-10,13,25H,7-8,11-12H2,1-2H3,(H,22,23)
• InChIKey: JDDBEPJXMQTTBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.646369
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8258481
• LogD (pH = 7.4): 3.0038526
• Log P: 3.0999022
• 摩尔折射率: 103.2896 cm^3
• 极化性: 40.67568 Å^3
• 极化表面积: 61.38 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: 2
• Log P: 2.39
• LOG S: -2.78
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 3