3-(2-hydroxyethyl)-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 726859
• 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(Cc3sc(cc3)C)CCO)ccc2)C(=O)CCC1C
• Canonical SMILES: OCCN(C(=O)Nc1cccc(c1)N1C(C)CCC1=O)Cc1ccc(s1)C
• InChI: InChI=1S/C20H25N3O3S/c1-14-6-9-19(25)23(14)17-5-3-4-16(12-17)21-20(26)22(10-11-24)13-18-8-7-15(2)27-18/h3-5,7-8,12,14,24H,6,9-11,13H2,1-2H3,(H,21,26)
• InChIKey: RMGRRTZGCXBNTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyethyl)-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 3-(2-hydroxyethyl)-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea
• 别名: N-(2-hydroxyethyl)-N'-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-N-[(5-methyl-2-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.081126
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6632304
• LogD (pH = 7.4): 2.6632297
• Log P: 2.6632304
• 摩尔折射率: 107.5352 cm^3
• 极化性: 40.35215 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 2.38
• LOG S: -4.06
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6