4-[(6-methoxy-3-methyl-1-benzofuran-2-yl)formamido]-N,4-dimethylpentanamide

• ChemBase编号: 776294
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NC(CCC(=O)NC)(C)C
• Canonical SMILES: CNC(=O)CCC(NC(=O)c1oc2c(c1C)ccc(c2)OC)(C)C
• InChI: InChI=1S/C18H24N2O4/c1-11-13-7-6-12(23-5)10-14(13)24-16(11)17(22)20-18(2,3)9-8-15(21)19-4/h6-7,10H,8-9H2,1-5H3,(H,19,21)(H,20,22)
• InChIKey: GMEBPZMXADZAAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methoxy-3-methyl-1-benzofuran-2-yl)formamido]-N,4-dimethylpentanamide
• IUPAC传统名: 4-[(6-methoxy-3-methyl-1-benzofuran-2-yl)formamido]-N,4-dimethylpentanamide
• 别名: N-[1,1-dimethyl-4-(methylamino)-4-oxobutyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.118931
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5999792
• LogD (pH = 7.4): 1.5999792
• Log P: 1.5999792
• 摩尔折射率: 91.571 cm^3
• 极化性: 35.92834 Å^3
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.31
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 6