3-[1-(3,6-dimethyl-1-benzofuran-2-yl)-N-(2-phenylethyl)formamido]propanamide

• ChemBase编号: 321682
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N(CCC(=O)N)CCc1ccccc1
• Canonical SMILES: NC(=O)CCN(C(=O)c1oc2c(c1C)ccc(c2)C)CCc1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-15-8-9-18-16(2)21(27-19(18)14-15)22(26)24(13-11-20(23)25)12-10-17-6-4-3-5-7-17/h3-9,14H,10-13H2,1-2H3,(H2,23,25)
• InChIKey: QELJBMVCAACBMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.029541
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2983932
• LogD (pH = 7.4): 3.2983932
• Log P: 3.2983932
• 摩尔折射率: 105.7046 cm^3
• 极化性: 41.08708 Å^3
• 极化表面积: 76.54 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.98
• 极化表面积: 76.54 Å^2
• 可自由旋转的化学键: 7