3-methyl-3-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 782603
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(c2c(cc(NC(=O)N(CCCc3n(ccn3)C)C)cc2)C)C(=O)CCC1
• Canonical SMILES: O=C(N(CCCc1nccn1C)C)Nc1ccc(c(c1)C)N1CCCC1=O
• InChI: InChI=1S/C20H27N5O2/c1-15-14-16(8-9-17(15)25-12-5-7-19(25)26)22-20(27)24(3)11-4-6-18-21-10-13-23(18)2/h8-10,13-14H,4-7,11-12H2,1-3H3,(H,22,27)
• InChIKey: XHZYMNOBFPONAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-methyl-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-(1-methylimidazol-2-yl)propyl]urea
• 别名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.586786
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8619215
• LogD (pH = 7.4): 1.5569316
• Log P: 1.5954831
• 摩尔折射率: 106.552 cm^3
• 极化性: 39.642323 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 0.82
• LOG S: -2.59
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6