N-[3-({[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]carbamoyl}amino)-4-methylphenyl]propanamide

• ChemBase编号: 596869
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(oc(cc1)C)C(CNC(=O)Nc1cc(NC(=O)CC)ccc1C)N(C)C
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)NC(=O)NCC(c1ccc(o1)C)N(C)C)C
• InChI: InChI=1S/C20H28N4O3/c1-6-19(25)22-15-9-7-13(2)16(11-15)23-20(26)21-12-17(24(4)5)18-10-8-14(3)27-18/h7-11,17H,6,12H2,1-5H3,(H,22,25)(H2,21,23,26)
• InChIKey: YWODOKDHPDQBPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]carbamoyl}amino)-4-methylphenyl]propanamide
• IUPAC传统名: N-[3-({[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]carbamoyl}amino)-4-methylphenyl]propanamide
• 别名: N-{3-[({[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]amino}carbonyl)amino]-4-methylphenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.383945
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.5560142
• LogD (pH = 7.4): 2.220389
• Log P: 2.615447
• 摩尔折射率: 108.868 cm^3
• 极化性: 40.108078 Å^3
• 极化表面积: 86.61 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: 3
• Log P: 3.29
• LOG S: -4.72
• 极化表面积: 86.61 Å^2
• 可自由旋转的化学键: 7