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

• ChemBase编号: 731308
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: C(=O)(N(Cc1n(ccn1)CC)C)Nc1cc(c(OC(C)C)cc1)Cl
• Canonical SMILES: CCn1ccnc1CN(C(=O)Nc1ccc(c(c1)Cl)OC(C)C)C
• InChI: InChI=1S/C17H23ClN4O2/c1-5-22-9-8-19-16(22)11-21(4)17(23)20-13-6-7-15(14(18)10-13)24-12(2)3/h6-10,12H,5,11H2,1-4H3,(H,20,23)
• InChIKey: CCGITELOKASWEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.651886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2703326
• LogD (pH = 7.4): 2.7875452
• Log P: 2.8041728
• 摩尔折射率: 96.3662 cm^3
• 极化性: 36.307117 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.0
• LOG S: -4.32
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6