3-methyl-4-({[2-(5-methylfuran-2-yl)ethyl]carbamoyl}amino)-N-propylbenzamide

• ChemBase编号: 604427
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C(=O)(Nc1c(cc(C(=O)NCCC)cc1)C)NCCc1oc(cc1)C
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)C)NC(=O)NCCc1ccc(o1)C
• InChI: InChI=1S/C19H25N3O3/c1-4-10-20-18(23)15-6-8-17(13(2)12-15)22-19(24)21-11-9-16-7-5-14(3)25-16/h5-8,12H,4,9-11H2,1-3H3,(H,20,23)(H2,21,22,24)
• InChIKey: LHQYKBLCRPQVPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.100804
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.6123953
• LogD (pH = 7.4): 2.6123948
• Log P: 2.6123955
• 摩尔折射率: 99.8019 cm^3
• 极化性: 36.540543 Å^3
• 极化表面积: 83.37 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: 3
• Log P: 3.52
• LOG S: -4.71
• 极化表面积: 83.37 Å^2
• 可自由旋转的化学键: 7