4-(1-methyl-1H-imidazole-5-carbonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 500071
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cnccc3)O)OCC2)n(cnc1)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1cncn1C)c1cccnc1
• InChI: InChI=1S/C19H18N4O3/c1-22-12-21-10-16(22)19(25)23-5-6-26-18-15(11-23)7-14(8-17(18)24)13-3-2-4-20-9-13/h2-4,7-10,12,24H,5-6,11H2,1H3
• InChIKey: BIGWDYBQWPOSOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6484963
• LogD (pH = 7.4): 0.8124499
• Log P: 0.8177099
• 摩尔折射率: 96.7258 cm^3
• 极化性: 37.456146 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.94
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 2