3-ethyl-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-[(5-methylfuran-2-yl)methyl]urea

• ChemBase编号: 637835
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N(Cc1oc(cc1)C)CC)Nc1ccc(N2C(=O)CCC2C)cc1
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)N1C(C)CCC1=O)Cc1ccc(o1)C
• InChI: InChI=1S/C20H25N3O3/c1-4-22(13-18-11-6-15(3)26-18)20(25)21-16-7-9-17(10-8-16)23-14(2)5-12-19(23)24/h6-11,14H,4-5,12-13H2,1-3H3,(H,21,25)
• InChIKey: ARSVEKPTCHMLEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-[(5-methylfuran-2-yl)methyl]urea
• IUPAC传统名: 3-ethyl-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-[(5-methylfuran-2-yl)methyl]urea
• 别名: N-ethyl-N-[(5-methyl-2-furyl)methyl]-N'-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.501367
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4112062
• LogD (pH = 7.4): 2.411206
• Log P: 2.4112062
• 摩尔折射率: 101.5859 cm^3
• 极化性: 37.930565 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.0
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5