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

• ChemBase编号: 771593
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: N1(C(=O)c2[nH]ccc2)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccc[nH]1)c1cccnc1
• InChI: InChI=1S/C19H17N3O3/c23-17-10-14(13-3-1-5-20-11-13)9-15-12-22(7-8-25-18(15)17)19(24)16-4-2-6-21-16/h1-6,9-11,21,23H,7-8,12H2
• InChIKey: INOQKDBPGIBJDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(pyridin-3-yl)-4-(1H-pyrrole-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(pyridin-3-yl)-4-(1H-pyrrole-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-pyridin-3-yl-4-(1H-pyrrol-2-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7329832
• LogD (pH = 7.4): 1.7888684
• Log P: 1.792388
• 摩尔折射率: 93.6331 cm^3
• 极化性: 36.584763 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.53
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2