5-methyl-N-[4-(2-{[methyl(propan-2-yl)amino]methyl}propanamido)phenyl]furan-3-carboxamide

• ChemBase编号: 371780
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)Nc2ccc(NC(=O)C(CN(C(C)C)C)C)cc2)cc(oc1)C
• Canonical SMILES: O=C(C(CN(C(C)C)C)C)Nc1ccc(cc1)NC(=O)c1coc(c1)C
• InChI: InChI=1S/C20H27N3O3/c1-13(2)23(5)11-14(3)19(24)21-17-6-8-18(9-7-17)22-20(25)16-10-15(4)26-12-16/h6-10,12-14H,11H2,1-5H3,(H,21,24)(H,22,25)
• InChIKey: SKGDNUSAMVGYHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[4-(2-{[methyl(propan-2-yl)amino]methyl}propanamido)phenyl]furan-3-carboxamide
• IUPAC传统名: N-[4-(2-{[isopropyl(methyl)amino]methyl}propanamido)phenyl]-5-methylfuran-3-carboxamide
• 别名: N-[4-({3-[isopropyl(methyl)amino]-2-methylpropanoyl}amino)phenyl]-5-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.388427
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.36975387
• LogD (pH = 7.4): 0.5624602
• Log P: 3.0875282
• 摩尔折射率: 105.9879 cm^3
• 极化性: 39.02689 Å^3
• 极化表面积: 74.58 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: 2
• Log P: 2.82
• LOG S: -4.22
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7