3-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 699225
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: N1(c2c(cc(NC(=O)NCCCSCc3occc3)cc2)C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)N1CCCC1=O)NCCCSCc1ccco1
• InChI: InChI=1S/C20H25N3O3S/c1-15-13-16(7-8-18(15)23-10-2-6-19(23)24)22-20(25)21-9-4-12-27-14-17-5-3-11-26-17/h3,5,7-8,11,13H,2,4,6,9-10,12,14H2,1H3,(H2,21,22,25)
• InChIKey: AXDFDYMICHGFBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-{3-[(2-furylmethyl)thio]propyl}-N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.732014
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4765582
• LogD (pH = 7.4): 2.476558
• Log P: 2.4765582
• 摩尔折射率: 109.4538 cm^3
• 极化性: 40.998024 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.36
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 8