N-[4-(5-methyl-4-{[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)formamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 365051
• 分子式: C23H22N4O5
• 平均质量: 434.44458
• 单一同位素质量: 434.15901982
• SMILES: n1c(oc(c1CNC(=O)C1=C(OCCO1)C)C)c1ccc(NC(=O)c2cnccc2)cc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)C1=C(C)OCCO1)C
• InChI: InChI=1S/C23H22N4O5/c1-14-19(13-25-22(29)20-15(2)30-10-11-31-20)27-23(32-14)16-5-7-18(8-6-16)26-21(28)17-4-3-9-24-12-17/h3-9,12H,10-11,13H2,1-2H3,(H,25,29)(H,26,28)
• InChIKey: AHAQFERMKASIQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(5-methyl-4-{[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)formamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: N-[4-(5-methyl-4-{[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)formamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-3-carboxamide
• 别名: N-{4-[5-methyl-4-({[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}nicotinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8095117
• LogD (pH = 7.4): 0.81340504
• Log P: 0.8134602
• 摩尔折射率: 129.7356 cm^3
• 极化性: 44.602417 Å^3
• 极化表面积: 115.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.291168

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.31
• LOG S: -5.68
• 极化表面积: 115.58 Å^2
• 可自由旋转的化学键: 6