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

• ChemBase编号: 694021
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: c1(n(ccn1)C)C(NC(=O)Nc1cc(c(cc1)OC)Cl)C(C)C
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)NC(c1nccn1C)C(C)C
• InChI: InChI=1S/C16H21ClN4O2/c1-10(2)14(15-18-7-8-21(15)3)20-16(22)19-11-5-6-13(23-4)12(17)9-11/h5-10,14H,1-4H3,(H2,19,20,22)
• InChIKey: UVHLCIAOZCEGPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.784313
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4003024
• LogD (pH = 7.4): 2.8917165
• Log P: 2.9065652
• 摩尔折射率: 91.043 cm^3
• 极化性: 34.472683 Å^3
• 极化表面积: 68.18 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: 2
• Log P: 2.78
• LOG S: -4.03
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5