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

• ChemBase编号: 562211
• 分子式: C24H26N4O5
• 平均质量: 450.48704
• 单一同位素质量: 450.19031995
• SMILES: n1c(oc(c1CNC(=O)c1c(nccc1)OC)C)c1cc(NC(=O)C2CCOCC2)ccc1
• Canonical SMILES: COc1ncccc1C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)C1CCOCC1
• InChI: InChI=1S/C24H26N4O5/c1-15-20(14-26-22(30)19-7-4-10-25-24(19)31-2)28-23(33-15)17-5-3-6-18(13-17)27-21(29)16-8-11-32-12-9-16/h3-7,10,13,16H,8-9,11-12,14H2,1-2H3,(H,26,30)(H,27,29)
• InChIKey: BPRCTSAHGOVKPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({5-methyl-2-[3-(oxane-4-amido)phenyl]-1,3-oxazol-4-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-({5-methyl-2-[3-(oxane-4-amido)phenyl]-1,3-oxazol-4-yl}methyl)pyridine-3-carboxamide
• 别名: 2-methoxy-N-[(5-methyl-2-{3-[(tetrahydro-2H-pyran-4-ylcarbonyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 12.807546
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8974903
• LogD (pH = 7.4): 1.8975577
• Log P: 1.8975601
• 摩尔折射率: 133.3177 cm^3
• 极化性: 46.48663 Å^3
• 极化表面积: 115.58 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: 7
• 质子供体: 2
• Log P: 1.62
• LOG S: -6.11
• 极化表面积: 115.58 Å^2
• 可自由旋转的化学键: 6