1-[3-(prop-2-en-1-yloxy)phenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea

• ChemBase编号: 780107
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Nc1cc(OCC=C)ccc1
• Canonical SMILES: C=CCOc1cccc(c1)NC(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H23N3O4S/c1-2-11-23-15-7-5-6-14(13-15)18-16(20)17-8-12-24(21,22)19-9-3-4-10-19/h2,5-7,13H,1,3-4,8-12H2,(H2,17,18,20)
• InChIKey: FLAFLKIPDBARFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(prop-2-en-1-yloxy)phenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• IUPAC传统名: 1-[3-(prop-2-en-1-yloxy)phenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• 别名: N-[3-(allyloxy)phenyl]-N'-[2-(pyrrolidin-1-ylsulfonyl)ethyl]urea

理论计算性质

Provided by Chembridge

• LOG S: -3.9
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 2.49

JChem

• 摩尔折射率: 93.6764 cm^3
• 极化性: 36.13789 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.15114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.97322965
• LogD (pH = 7.4): 0.9732289
• Log P: 0.97322965