3-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 690630
• 分子式: C19H17ClN4O2
• 平均质量: 368.81688
• 单一同位素质量: 368.10400348
• SMILES: c12c(noc2CCN(C(=O)c2c(nccc2)NC)C1)c1ccc(cc1)Cl
• Canonical SMILES: CNc1ncccc1C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H17ClN4O2/c1-21-18-14(3-2-9-22-18)19(25)24-10-8-16-15(11-24)17(23-26-16)12-4-6-13(20)7-5-12/h2-7,9H,8,10-11H2,1H3,(H,21,22)
• InChIKey: CXVLCSCYYDVDST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: 3-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-N-methylpyridin-2-amine
• 别名: 3-{[3-(4-chlorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.856628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0117624
• LogD (pH = 7.4): 3.224536
• Log P: 3.2281284
• 摩尔折射率: 102.2013 cm^3
• 极化性: 38.43721 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.15
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3