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

• ChemBase编号: 429347
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1n(cnc1)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cncn1C)c1cccnc1
• InChI: InChI=1S/C19H20N4O2/c1-22-13-21-10-17(22)12-23-5-6-25-19-16(11-23)7-15(8-18(19)24)14-3-2-4-20-9-14/h2-4,7-10,13,24H,5-6,11-12H2,1H3
• InChIKey: IHXNPCQRUCIAQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.603317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5443187
• LogD (pH = 7.4): 1.3909478
• Log P: 1.4611143
• 摩尔折射率: 96.3967 cm^3
• 极化性: 37.989902 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -0.76
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3