3-cyclopropyl-1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-(thiophen-3-ylmethyl)urea

• ChemBase编号: 704000
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(NC(=O)N(C2CC2)Cc2cscc2)ccc1
• Canonical SMILES: CN1CC(=O)N(C1=O)c1cccc(c1)NC(=O)N(C1CC1)Cc1ccsc1
• InChI: InChI=1S/C19H20N4O3S/c1-21-11-17(24)23(19(21)26)16-4-2-3-14(9-16)20-18(25)22(15-5-6-15)10-13-7-8-27-12-13/h2-4,7-9,12,15H,5-6,10-11H2,1H3,(H,20,25)
• InChIKey: ZSXYBEFVRVPWCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.702803
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9770867
• LogD (pH = 7.4): 1.9770845
• Log P: 1.9770867
• 摩尔折射率: 102.8798 cm^3
• 极化性: 38.47953 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.81
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5