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

• ChemBase编号: 501299
• 分子式: C20H18N2O4S
• 平均质量: 382.43292
• 单一同位素质量: 382.09872807
• SMILES: c1(N2Cc3c(c(cc(c4sc(cc4)C)c3)O)OCC2)c(C(=O)O)cccn1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)c1ncccc1C(=O)O
• InChI: InChI=1S/C20H18N2O4S/c1-12-4-5-17(27-12)13-9-14-11-22(7-8-26-18(14)16(23)10-13)19-15(20(24)25)3-2-6-21-19/h2-6,9-10,23H,7-8,11H2,1H3,(H,24,25)
• InChIKey: YEMWCFXAFJUPFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyridine-3-carboxylic acid
• 别名: 2-[9-hydroxy-7-(5-methyl-2-thienyl)-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): 2.61232
• LogD (pH = 7.4): 1.7276862
• Log P: 2.6570892
• 摩尔折射率: 104.0695 cm^3
• 极化性: 39.932327 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: 2.59
• LOG S: -4.2
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3