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

• ChemBase编号: 560545
• 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)C)C(=O)NCCC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)CCNC(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C21H22N2O4/c1-13-8-9-15-14(2)20(27-18(15)12-13)21(25)22-11-10-19(24)23-16-6-4-5-7-17(16)26-3/h4-9,12H,10-11H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: KIXHSWSENWQMBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,6-dimethyl-1-benzofuran-2-yl)formamido]-N-(2-methoxyphenyl)propanamide
• IUPAC传统名: 3-[(3,6-dimethyl-1-benzofuran-2-yl)formamido]-N-(2-methoxyphenyl)propanamide
• 别名: N-{3-[(2-methoxyphenyl)amino]-3-oxopropyl}-3,6-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.451333
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1451561
• LogD (pH = 7.4): 3.1451526
• Log P: 3.1451561
• 摩尔折射率: 104.3586 cm^3
• 极化性: 39.905907 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: 2.9
• LOG S: -4.34
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 6