3-cyclopropyl-1-(4-methanesulfonylphenyl)-3-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 567277
• 分子式: C17H20N2O3S2
• 平均质量: 364.4823
• 单一同位素质量: 364.09153451
• SMILES: C(=O)(N(C1CC1)Cc1sc(cc1)C)Nc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(s1)C)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H20N2O3S2/c1-12-3-8-15(23-12)11-19(14-6-7-14)17(20)18-13-4-9-16(10-5-13)24(2,21)22/h3-5,8-10,14H,6-7,11H2,1-2H3,(H,18,20)
• InChIKey: YOHKWNIOSTYEJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(4-methanesulfonylphenyl)-3-[(5-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 3-cyclopropyl-1-(4-methanesulfonylphenyl)-3-[(5-methylthiophen-2-yl)methyl]urea
• 别名: N-cyclopropyl-N'-[4-(methylsulfonyl)phenyl]-N-[(5-methyl-2-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.518178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.913851
• LogD (pH = 7.4): 2.913848
• Log P: 2.9138513
• 摩尔折射率: 97.1647 cm^3
• 极化性: 37.158863 Å^3
• 极化表面积: 66.48 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: 2.22
• LOG S: -3.75
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5