2-(dimethylamino)-N-[2-methyl-3-({[2-(5-methylfuran-2-yl)ethyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 678953
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(NC(=O)NCCc2oc(cc2)C)cccc1NC(=O)CN(C)C)C
• Canonical SMILES: CN(CC(=O)Nc1cccc(c1C)NC(=O)NCCc1ccc(o1)C)C
• InChI: InChI=1S/C19H26N4O3/c1-13-8-9-15(26-13)10-11-20-19(25)22-17-7-5-6-16(14(17)2)21-18(24)12-23(3)4/h5-9H,10-12H2,1-4H3,(H,21,24)(H2,20,22,25)
• InChIKey: YFVZHQYARFHLSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-methyl-3-({[2-(5-methylfuran-2-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-methyl-3-({[2-(5-methylfuran-2-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• 别名: N~2~,N~2~-dimethyl-N~1~-{2-methyl-3-[({[2-(5-methyl-2-furyl)ethyl]amino}carbonyl)amino]phenyl}glycinamide

理论计算性质

JChem

• Acid pKa: 13.151536
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.116404064
• LogD (pH = 7.4): 1.5874411
• Log P: 1.7879578
• 摩尔折射率: 104.8462 cm^3
• 极化性: 38.272705 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: 2.09
• LOG S: -3.6
• 极化表面积: 86.61 Å^2
• 可自由旋转的化学键: 7