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

• ChemBase编号: 352390
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: N1(c2cc(NC(=O)N(Cc3nccs3)CCOC)ccc2)C(=O)CCC1C
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1)N1C(C)CCC1=O)Cc1nccs1
• InChI: InChI=1S/C19H24N4O3S/c1-14-6-7-18(24)23(14)16-5-3-4-15(12-16)21-19(25)22(9-10-26-2)13-17-20-8-11-27-17/h3-5,8,11-12,14H,6-7,9-10,13H2,1-2H3,(H,21,25)
• InChIKey: VHEVEWRXUOQEAS-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-(1,3-thiazol-2-ylmethyl)urea
• IUPAC传统名: 3-(2-methoxyethyl)-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-(1,3-thiazol-2-ylmethyl)urea
• 别名: N-(2-methoxyethyl)-N'-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-N-(1,3-thiazol-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.073415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4793808
• LogD (pH = 7.4): 1.4795707
• Log P: 1.4795741
• 摩尔折射率: 104.8756 cm^3
• 极化性: 39.652332 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -4.01
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7