N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 664112
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C17H20N2O4/c1-4-11-7-13(23-19-11)9-18-17(20)16-10(2)14-6-5-12(21-3)8-15(14)22-16/h5-6,8,13H,4,7,9H2,1-3H3,(H,18,20)
• InChIKey: DUBVXOSEMVECQM-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]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.078885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4988012
• LogD (pH = 7.4): 2.5032203
• Log P: 2.5032768
• 摩尔折射率: 85.2233 cm^3
• 极化性: 33.573536 Å^3
• 极化表面积: 73.06 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: 1
• Log P: 2.51
• LOG S: -3.65
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 5