N,2-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5-(propan-2-yl)furan-3-carboxamide

• ChemBase编号: 401440
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccccc2)C)cc(oc1C)C(C)C
• Canonical SMILES: CN(C(=O)c1cc(oc1C)C(C)C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H22N2O3/c1-13(2)19-11-17(14(3)24-19)20(23)22(4)12-16-10-18(21-25-16)15-8-6-5-7-9-15/h5-11,13H,12H2,1-4H3
• InChIKey: UTNISUJFRXFRLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5-(propan-2-yl)furan-3-carboxamide
• IUPAC传统名: 5-isopropyl-N,2-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]furan-3-carboxamide
• 别名: 5-isopropyl-N,2-dimethyl-N-[(3-phenyl-5-isoxazolyl)methyl]-3-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7401965
• LogD (pH = 7.4): 3.740197
• Log P: 3.740197
• 摩尔折射率: 97.4345 cm^3
• 极化性: 37.447876 Å^3
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.47
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 5