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

• ChemBase编号: 335099
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: n1c(oc(c1CNC(=O)C1CC(OCC1)C(C)C)C)c1cc(NC(=O)c2c(occ2)C)ccc1
• Canonical SMILES: O=C(C1CCOC(C1)C(C)C)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C26H31N3O5/c1-15(2)23-13-18(8-10-33-23)24(30)27-14-22-17(4)34-26(29-22)19-6-5-7-20(12-19)28-25(31)21-9-11-32-16(21)3/h5-7,9,11-12,15,18,23H,8,10,13-14H2,1-4H3,(H,27,30)(H,28,31)
• InChIKey: IIBKFPFVCXOCAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.808824
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3223186
• LogD (pH = 7.4): 3.3223073
• Log P: 3.3223233
• 摩尔折射率: 139.7754 cm^3
• 极化性: 49.196243 Å^3
• 极化表面积: 106.6 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: 6
• 质子供体: 2
• Log P: 2.03
• LOG S: -6.49
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 6