3-(2-methoxyethyl)-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-(thiophen-3-ylmethyl)urea

• ChemBase编号: 659462
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: N1(c2cc(NC(=O)N(Cc3cscc3)CCOC)ccc2)C(=O)CCC1C
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1)N1C(C)CCC1=O)Cc1cscc1
• InChI: InChI=1S/C20H25N3O3S/c1-15-6-7-19(24)23(15)18-5-3-4-17(12-18)21-20(25)22(9-10-26-2)13-16-8-11-27-14-16/h3-5,8,11-12,14-15H,6-7,9-10,13H2,1-2H3,(H,21,25)
• InChIKey: YKRFQLZZJCSPMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-(thiophen-3-ylmethyl)urea
• IUPAC传统名: 3-(2-methoxyethyl)-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-(thiophen-3-ylmethyl)urea
• 别名: N-(2-methoxyethyl)-N'-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-N-(3-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.086957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5280569
• LogD (pH = 7.4): 2.528056
• Log P: 2.5280569
• 摩尔折射率: 107.446 cm^3
• 极化性: 40.498802 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.44
• LOG S: -4.11
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7