N-(2-methyl-5-{[(5-oxo-1-propylpyrrolidin-3-yl)carbamoyl]amino}phenyl)propanamide

• ChemBase编号: 540489
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C1(=O)N(CC(C1)NC(=O)Nc1cc(NC(=O)CC)c(cc1)C)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)Nc1ccc(c(c1)NC(=O)CC)C
• InChI: InChI=1S/C18H26N4O3/c1-4-8-22-11-14(10-17(22)24)20-18(25)19-13-7-6-12(3)15(9-13)21-16(23)5-2/h6-7,9,14H,4-5,8,10-11H2,1-3H3,(H,21,23)(H2,19,20,25)
• InChIKey: OLXHXYXRKRTJQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-5-{[(5-oxo-1-propylpyrrolidin-3-yl)carbamoyl]amino}phenyl)propanamide
• IUPAC传统名: N-(2-methyl-5-{[(5-oxo-1-propylpyrrolidin-3-yl)carbamoyl]amino}phenyl)propanamide
• 别名: N-[2-methyl-5-({[(5-oxo-1-propylpyrrolidin-3-yl)amino]carbonyl}amino)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.50743
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6757324
• LogD (pH = 7.4): 1.675732
• Log P: 1.6757324
• 摩尔折射率: 98.3989 cm^3
• 极化性: 36.384136 Å^3
• 极化表面积: 90.54 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: 3
• 质子供体: 3
• Log P: 1.8
• LOG S: -3.26
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6