3-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 775723
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: N1(C(=O)CCC1)c1cc(NC(=O)NCC(Cc2cscc2)CO)ccc1
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)Nc1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C19H23N3O3S/c23-12-15(9-14-6-8-26-13-14)11-20-19(25)21-16-3-1-4-17(10-16)22-7-2-5-18(22)24/h1,3-4,6,8,10,13,15,23H,2,5,7,9,11-12H2,(H2,20,21,25)
• InChIKey: QRPDFHFKJZOMAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.280702
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.637862
• LogD (pH = 7.4): 1.6378615
• Log P: 1.637862
• 摩尔折射率: 102.7445 cm^3
• 极化性: 38.59435 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 2.23
• LOG S: -3.83
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7