2-(3-methyl-1,2-oxazol-5-yl)-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]acetamide

• ChemBase编号: 591592
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)Cc1onc(c1)C
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)Oc1cccnc1)C)Cc1onc(c1)C
• InChI: InChI=1S/C19H17N5O3/c1-12-9-14(27-23-12)10-17(25)21-19-18-15(24(2)22-19)6-3-7-16(18)26-13-5-4-8-20-11-13/h3-9,11H,10H2,1-2H3,(H,21,22,25)
• InChIKey: XDVIJDFOPTZXRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]acetamide
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-N-[1-methyl-4-(pyridin-3-yloxy)indazol-3-yl]acetamide
• 别名: 2-(3-methylisoxazol-5-yl)-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.212232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7382039
• LogD (pH = 7.4): 1.7843293
• Log P: 1.785023
• 摩尔折射率: 111.1824 cm^3
• 极化性: 38.06003 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.77
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 5