3-(4-methanesulfonylphenyl)-1-methyl-1-[1-(pyridin-3-yl)pentyl]urea

• ChemBase编号: 749752
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: C(=O)(N(C(c1cnccc1)CCCC)C)Nc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CCCCC(N(C(=O)Nc1ccc(cc1)S(=O)(=O)C)C)c1cccnc1
• InChI: InChI=1S/C19H25N3O3S/c1-4-5-8-18(15-7-6-13-20-14-15)22(2)19(23)21-16-9-11-17(12-10-16)26(3,24)25/h6-7,9-14,18H,4-5,8H2,1-3H3,(H,21,23)
• InChIKey: DLSDXTQNCKIWID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methanesulfonylphenyl)-1-methyl-1-[1-(pyridin-3-yl)pentyl]urea
• IUPAC传统名: 3-(4-methanesulfonylphenyl)-1-methyl-1-[1-(pyridin-3-yl)pentyl]urea
• 别名: N-methyl-N'-[4-(methylsulfonyl)phenyl]-N-(1-pyridin-3-ylpentyl)urea

理论计算性质

JChem

• Acid pKa: 12.542738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4315414
• LogD (pH = 7.4): 2.4991512
• Log P: 2.5001068
• 摩尔折射率: 103.9952 cm^3
• 极化性: 40.22472 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.48
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7