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

• ChemBase编号: 622618
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: c1(C(=O)Nc2cc(c3nc(c(o3)C)CNC(=O)C3CC(OCC3)C(C)C)ccc2)c(oc(c1)C)C
• Canonical SMILES: O=C(C1CCOC(C1)C(C)C)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C27H33N3O5/c1-15(2)24-13-19(9-10-33-24)25(31)28-14-23-18(5)35-27(30-23)20-7-6-8-21(12-20)29-26(32)22-11-16(3)34-17(22)4/h6-8,11-12,15,19,24H,9-10,13-14H2,1-5H3,(H,28,31)(H,29,32)
• InChIKey: ATVQTHFADJQYIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.999304
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5218801
• LogD (pH = 7.4): 3.5218742
• Log P: 3.5218847
• 摩尔折射率: 144.9251 cm^3
• 极化性: 50.95871 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: 2.53
• LOG S: -7.18
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 6