3-(2-ethyl-3-methyl-1-benzofuran-7-yl)-1-methyl-1-[3-(1-methyl-1H-imidazol-2-yl)propyl]urea

• ChemBase编号: 324650
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: o1c2c(c(c1CC)C)cccc2NC(=O)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CCc1oc2c(c1C)cccc2NC(=O)N(CCCc1nccn1C)C
• InChI: InChI=1S/C20H26N4O2/c1-5-17-14(2)15-8-6-9-16(19(15)26-17)22-20(25)24(4)12-7-10-18-21-11-13-23(18)3/h6,8-9,11,13H,5,7,10,12H2,1-4H3,(H,22,25)
• InChIKey: RUDDOGWFYNQNEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-3-methyl-1-benzofuran-7-yl)-1-methyl-1-[3-(1-methyl-1H-imidazol-2-yl)propyl]urea
• IUPAC传统名: 3-(2-ethyl-3-methyl-1-benzofuran-7-yl)-1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]urea
• 别名: N'-(2-ethyl-3-methyl-1-benzofuran-7-yl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]urea

理论计算性质

Provided by Chembridge

• Log P: 3.06
• LOG S: -4.4
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 104.1926 cm^3
• 极化性: 39.783375 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.484488
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4143488
• LogD (pH = 7.4): 3.1093256
• Log P: 3.1479108