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

• ChemBase编号: 690159
• 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(ccn1)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1nccn1C)c1cccnc1
• InChI: InChI=1S/C19H20N4O2/c1-22-6-5-21-18(22)13-23-7-8-25-19-16(12-23)9-15(10-17(19)24)14-3-2-4-20-11-14/h2-6,9-11,24H,7-8,12-13H2,1H3
• InChIKey: MORYNZAEOAHFJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(1-methyl-1H-imidazol-2-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: 9.602854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9075555
• LogD (pH = 7.4): 1.5866926
• Log P: 1.6142796
• 摩尔折射率: 95.8462 cm^3
• 极化性: 37.990765 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: 1.1
• LOG S: -1.58
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3