N-[3-(5-methyl-4-{[2-(1,3-thiazol-4-yl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide

• ChemBase编号: 382942
• 分子式: C22H19N5O3S
• 平均质量: 433.48296
• 单一同位素质量: 433.12086049
• SMILES: n1c(oc(c1CNC(=O)Cc1ncsc1)C)c1cc(NC(=O)c2ncccc2)ccc1
• Canonical SMILES: O=C(Cc1ncsc1)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccccn1
• InChI: InChI=1S/C22H19N5O3S/c1-14-19(11-24-20(28)10-17-12-31-13-25-17)27-22(30-14)15-5-4-6-16(9-15)26-21(29)18-7-2-3-8-23-18/h2-9,12-13H,10-11H2,1H3,(H,24,28)(H,26,29)
• InChIKey: AOQJQZNUUYVFSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-methyl-4-{[2-(1,3-thiazol-4-yl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-4-{[2-(1,3-thiazol-4-yl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide
• 别名: N-[3-(5-methyl-4-{[(1,3-thiazol-4-ylacetyl)amino]methyl}-1,3-oxazol-2-yl)phenyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.905591
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3043933
• LogD (pH = 7.4): 2.304586
• Log P: 2.3046014
• 摩尔折射率: 126.9766 cm^3
• 极化性: 44.193787 Å^3
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.45
• LOG S: -5.56
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 7