3-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[2-(propan-2-ylsulfanyl)phenyl]-3-propylurea

• ChemBase编号: 739329
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: C(=O)(Nc1c(SC(C)C)cccc1)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)Nc1ccccc1SC(C)C)Cc1nccn1C
• InChI: InChI=1S/C18H26N4OS/c1-5-11-22(13-17-19-10-12-21(17)4)18(23)20-15-8-6-7-9-16(15)24-14(2)3/h6-10,12,14H,5,11,13H2,1-4H3,(H,20,23)
• InChIKey: QNUVDNUJJMEEEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[2-(propan-2-ylsulfanyl)phenyl]-3-propylurea
• IUPAC传统名: 1-[2-(isopropylsulfanyl)phenyl]-3-[(1-methylimidazol-2-yl)methyl]-3-propylurea
• 别名: N'-[2-(isopropylthio)phenyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylurea

理论计算性质

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.27

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.40263
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7528484
• LogD (pH = 7.4): 3.2833505
• Log P: 3.300983
• 摩尔折射率: 102.4795 cm^3
• 极化性: 38.60586 Å^3
• 极化表面积: 50.16 Å^2