2-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridine-3-carboxylic acid

• ChemBase编号: 601990
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: c1(N2Cc3c(c(cc(c3)c3cnccc3)O)OCC2)c(C(=O)O)cccn1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1ncccc1C(=O)O)c1cccnc1
• InChI: InChI=1S/C20H17N3O4/c24-17-10-14(13-3-1-5-21-11-13)9-15-12-23(7-8-27-18(15)17)19-16(20(25)26)4-2-6-22-19/h1-6,9-11,24H,7-8,12H2,(H,25,26)
• InChIKey: AWKMQJZHIXNDRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyridine-3-carboxylic acid
• 别名: 2-(9-hydroxy-7-pyridin-3-yl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.4150305
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.93068194
• LogD (pH = 7.4): 0.10378628
• Log P: 0.8909904
• 摩尔折射率: 99.9664 cm^3
• 极化性: 38.610176 Å^3
• 极化表面积: 95.78 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: 6
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.71
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 3