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

• ChemBase编号: 696240
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N(Cc1oc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1oc2c(c1C)ccc(c2)OC)Cc1ccc(o1)C
• InChI: InChI=1S/C19H21NO4/c1-5-20(11-15-7-6-12(2)23-15)19(21)18-13(3)16-9-8-14(22-4)10-17(16)24-18/h6-10H,5,11H2,1-4H3
• InChIKey: CUVWIPYBIJYOFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0472019
• LogD (pH = 7.4): 3.0472019
• Log P: 3.0472019
• 摩尔折射率: 92.0546 cm^3
• 极化性: 35.57023 Å^3
• 极化表面积: 55.82 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: 2.75
• LOG S: -3.94
• 极化表面积: 55.82 Å^2
• 可自由旋转的化学键: 5