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

• ChemBase编号: 382721
• 分子式: C21H17ClN2O4
• 平均质量: 396.82368
• 单一同位素质量: 396.08768471
• SMILES: c1(N2Cc3c(c(cc(c3)c3cc(Cl)ccc3)O)OCC2)c(C(=O)O)cccn1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)c1ncccc1C(=O)O
• InChI: InChI=1S/C21H17ClN2O4/c22-16-4-1-3-13(10-16)14-9-15-12-24(7-8-28-19(15)18(25)11-14)20-17(21(26)27)5-2-6-23-20/h1-6,9-11,25H,7-8,12H2,(H,26,27)
• InChIKey: CPTVWNRFWAEWGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.4171846
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7933657
• LogD (pH = 7.4): 1.9095012
• Log P: 2.8381255
• 摩尔折射率: 106.9281 cm^3
• 极化性: 41.373905 Å^3
• 极化表面积: 82.89 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: 2
• Log P: 2.86
• LOG S: -4.54
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3