1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)urea

• ChemBase编号: 840878
• 分子式: C16H18ClN3O4S
• 平均质量: 383.84982
• 单一同位素质量: 383.07065475
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1cc(C(=O)N2CCCC2)ccc1Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)N1CCCC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H18ClN3O4S/c17-13-4-3-11(15(21)20-6-1-2-7-20)9-14(13)19-16(22)18-12-5-8-25(23,24)10-12/h3-5,8-9,12H,1-2,6-7,10H2,(H2,18,19,22)
• InChIKey: HEBKDQKODQUENB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)urea
• IUPAC传统名: 1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)urea
• 别名: N-[2-chloro-5-(pyrrolidin-1-ylcarbonyl)phenyl]-N'-(1,1-dioxido-2,3-dihydro-3-thienyl)urea

理论计算性质

JChem

• Acid pKa: 11.991772
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50516945
• LogD (pH = 7.4): 0.5051591
• Log P: 0.5051697
• 摩尔折射率: 96.1731 cm^3
• 极化性: 36.56466 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.32
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 3