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

• ChemBase编号: 412318
• 分子式: C27H21N5O4
• 平均质量: 479.48674
• 单一同位素质量: 479.15935418
• SMILES: n1c(oc(c1CNC(=O)c1cc(c2occc2)ccc1)C)c1cc(NC(=O)c2nccnc2)ccc1
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1cccc(c1)c1ccco1)c1cccc(c1)NC(=O)c1cnccn1
• InChI: InChI=1S/C27H21N5O4/c1-17-22(16-30-25(33)19-6-2-5-18(13-19)24-9-4-12-35-24)32-27(36-17)20-7-3-8-21(14-20)31-26(34)23-15-28-10-11-29-23/h2-15H,16H2,1H3,(H,30,33)(H,31,34)
• InChIKey: AOTISAMHQWAYLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-({[3-(furan-2-yl)phenyl]formamido}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}pyrazine-2-carboxamide
• IUPAC传统名: N-{3-[4-({[3-(furan-2-yl)phenyl]formamido}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}pyrazine-2-carboxamide
• 别名: N-{3-[4-({[3-(2-furyl)benzoyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.875189
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7695858
• LogD (pH = 7.4): 2.7694542
• Log P: 2.7695925
• 摩尔折射率: 143.459 cm^3
• 极化性: 51.252216 Å^3
• 极化表面积: 123.15 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: 3.44
• LOG S: -7.18
• 极化表面积: 123.15 Å^2
• 可自由旋转的化学键: 7