3-[2-(ethanesulfonyl)ethyl]-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}urea

• ChemBase编号: 839815
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S(=O)(=O)(CCNC(=O)Nc1ccc(CCc2ncccc2)cc1)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)Nc1ccc(cc1)CCc1ccccn1
• InChI: InChI=1S/C18H23N3O3S/c1-2-25(23,24)14-13-20-18(22)21-17-10-7-15(8-11-17)6-9-16-5-3-4-12-19-16/h3-5,7-8,10-12H,2,6,9,13-14H2,1H3,(H2,20,21,22)
• InChIKey: CIVKHPMCLOKTMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(ethanesulfonyl)ethyl]-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}urea
• IUPAC传统名: 3-[2-(ethanesulfonyl)ethyl]-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}urea
• 别名: N-[2-(ethylsulfonyl)ethyl]-N'-[4-(2-pyridin-2-ylethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.890456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.15485
• LogD (pH = 7.4): 1.4760122
• Log P: 1.4823827
• 摩尔折射率: 98.9849 cm^3
• 极化性: 38.275757 Å^3
• 极化表面积: 88.16 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: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.04
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 8