3-[N-benzyl-1-(6-methoxy-3-methyl-1-benzofuran-2-yl)formamido]propanamide

• ChemBase编号: 392228
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N(CCC(=O)N)Cc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N(Cc1ccccc1)CCC(=O)N
• InChI: InChI=1S/C21H22N2O4/c1-14-17-9-8-16(26-2)12-18(17)27-20(14)21(25)23(11-10-19(22)24)13-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H2,22,24)
• InChIKey: YUHPVCFXGGVLPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[N-benzyl-1-(6-methoxy-3-methyl-1-benzofuran-2-yl)formamido]propanamide
• IUPAC传统名: 3-[N-benzyl-1-(6-methoxy-3-methyl-1-benzofuran-2-yl)formamido]propanamide
• 别名: N-(3-amino-3-oxopropyl)-N-benzyl-6-methoxy-3-methyl-1-benzofuran-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.863865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3386395
• LogD (pH = 7.4): 2.3386395
• Log P: 2.3386395
• 摩尔折射率: 102.3716 cm^3
• 极化性: 39.990746 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.24
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 7