2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ylmethyl)pyridine-3-carboxylic acid

• ChemBase编号: 686889
• 分子式: C16H16N2O3
• 平均质量: 284.30984
• 单一同位素质量: 284.11609238
• SMILES: c1(c(CN2Cc3c(OCC2)cccc3)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H16N2O3/c19-16(20)13-5-3-7-17-14(13)11-18-8-9-21-15-6-2-1-4-12(15)10-18/h1-7H,8-11H2,(H,19,20)
• InChIKey: OPYMVTLLWAXTMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ylmethyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)pyridine-3-carboxylic acid
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylmethyl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.134628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6932166
• LogD (pH = 7.4): -1.3499804
• Log P: -0.67412513
• 摩尔折射率: 78.2846 cm^3
• 极化性: 30.187191 Å^3
• 极化表面积: 62.66 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: 2.09
• LOG S: -3.06
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3