N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 617080
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c1(oc2c(c1)cc(cc2)C)C(=O)NCC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1cc2c(o1)ccc(c2)C
• InChI: InChI=1S/C16H18N2O3/c1-3-12-8-13(21-18-12)9-17-16(19)15-7-11-6-10(2)4-5-14(11)20-15/h4-7,13H,3,8-9H2,1-2H3,(H,17,19)
• InChIKey: XPQSVWJJDRLJJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-methyl-1-benzofuran-2-carboxamide
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-5-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.50423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.655635
• LogD (pH = 7.4): 2.6608808
• Log P: 2.660948
• 摩尔折射率: 78.7601 cm^3
• 极化性: 31.048159 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.61
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4