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

• ChemBase编号: 477859
• 分子式: C22H19N5O4
• 平均质量: 417.41736
• 单一同位素质量: 417.14370411
• SMILES: n1c(oc(c1CNC(=O)c1c(nco1)C)C)c1cc(NC(=O)c2ncccc2)ccc1
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1ocnc1C)c1cccc(c1)NC(=O)c1ccccn1
• InChI: InChI=1S/C22H19N5O4/c1-13-19(30-12-25-13)21(29)24-11-18-14(2)31-22(27-18)15-6-5-7-16(10-15)26-20(28)17-8-3-4-9-23-17/h3-10,12H,11H2,1-2H3,(H,24,29)(H,26,28)
• InChIKey: IFCYXOSMKYCEOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.599919
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2730465
• LogD (pH = 7.4): 1.2730303
• Log P: 1.2730556
• 摩尔折射率: 123.2672 cm^3
• 极化性: 42.130318 Å^3
• 极化表面积: 123.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.34
• LOG S: -5.58
• 极化表面积: 123.15 Å^2
• 可自由旋转的化学键: 6