1-[3-chloro-2-(propan-2-yloxy)phenyl]-3-[1-(4-methyl-1H-imidazol-2-yl)propyl]urea

• ChemBase编号: 439543
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: n1c([nH]cc1C)C(NC(=O)Nc1c(OC(C)C)c(Cl)ccc1)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)Nc1cccc(c1OC(C)C)Cl
• InChI: InChI=1S/C17H23ClN4O2/c1-5-13(16-19-9-11(4)20-16)21-17(23)22-14-8-6-7-12(18)15(14)24-10(2)3/h6-10,13H,5H2,1-4H3,(H,19,20)(H2,21,22,23)
• InChIKey: XWDFKBRKZDUZIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-chloro-2-(propan-2-yloxy)phenyl]-3-[1-(4-methyl-1H-imidazol-2-yl)propyl]urea
• IUPAC传统名: 1-(3-chloro-2-isopropoxyphenyl)-3-[1-(4-methyl-1H-imidazol-2-yl)propyl]urea
• 别名: N-(3-chloro-2-isopropoxyphenyl)-N'-[1-(4-methyl-1H-imidazol-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.777254
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6429727
• LogD (pH = 7.4): 3.206291
• Log P: 3.2226694
• 摩尔折射率: 95.4336 cm^3
• 极化性: 36.3137 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.79
• LOG S: -5.0
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6