N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 622459
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1oc2c(c1C)ccc(c2)OC)C
• InChI: InChI=1S/C18H20N2O4/c1-5-12-8-14(24-19-12)10-20(3)18(21)17-11(2)15-7-6-13(22-4)9-16(15)23-17/h6-9H,5,10H2,1-4H3
• InChIKey: JTFKVDRENGPVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-[(3-ethyl-5-isoxazolyl)methyl]-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5470352
• LogD (pH = 7.4): 2.5470386
• Log P: 2.5470386
• 摩尔折射率: 90.3033 cm^3
• 极化性: 34.69442 Å^3
• 极化表面积: 68.71 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: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.83
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 5