N-({5-methyl-2-[3-(oxane-4-amido)phenyl]-1,3-oxazol-4-yl}methyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 319443
• 分子式: C25H28N4O5
• 平均质量: 464.51362
• 单一同位素质量: 464.20597002
• SMILES: c1(noc2c1CCCC2)C(=O)NCc1nc(oc1C)c1cc(NC(=O)C2CCOCC2)ccc1
• Canonical SMILES: O=C(C1CCOCC1)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C25H28N4O5/c1-15-20(14-26-24(31)22-19-7-2-3-8-21(19)34-29-22)28-25(33-15)17-5-4-6-18(13-17)27-23(30)16-9-11-32-12-10-16/h4-6,13,16H,2-3,7-12,14H2,1H3,(H,26,31)(H,27,30)
• InChIKey: UFZVTKCBNAQZEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methyl-2-[3-(oxane-4-amido)phenyl]-1,3-oxazol-4-yl}methyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-({5-methyl-2-[3-(oxane-4-amido)phenyl]-1,3-oxazol-4-yl}methyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-[(5-methyl-2-{3-[(tetrahydro-2H-pyran-4-ylcarbonyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.265959
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6451855
• LogD (pH = 7.4): 2.6451845
• Log P: 2.64519
• 摩尔折射率: 137.2816 cm^3
• 极化性: 47.357117 Å^3
• 极化表面积: 119.49 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: 1.54
• LOG S: -6.49
• 极化表面积: 119.49 Å^2
• 可自由旋转的化学键: 6