3-[1-(6-methoxy-3-methyl-1-benzofuran-2-yl)-N-methylformamido]-N-methylbutanamide

• ChemBase编号: 792490
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: c1(C(=O)N(C(CC(=O)NC)C)C)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1oc2c(c1C)ccc(c2)OC)C)C
• InChI: InChI=1S/C17H22N2O4/c1-10(8-15(20)18-3)19(4)17(21)16-11(2)13-7-6-12(22-5)9-14(13)23-16/h6-7,9-10H,8H2,1-5H3,(H,18,20)
• InChIKey: QKBPKULCWWDXOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(6-methoxy-3-methyl-1-benzofuran-2-yl)-N-methylformamido]-N-methylbutanamide
• IUPAC传统名: 3-[1-(6-methoxy-3-methyl-1-benzofuran-2-yl)-N-methylformamido]-N-methylbutanamide
• 别名: 6-methoxy-N,3-dimethyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.388866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2544174
• LogD (pH = 7.4): 1.2544174
• Log P: 1.2544174
• 摩尔折射率: 87.0745 cm^3
• 极化性: 34.089394 Å^3
• 极化表面积: 71.78 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: 1
• Log P: 0.21
• LOG S: -3.01
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5