1-(2-methoxyethyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-[(2-methylphenyl)methyl]urea

• ChemBase编号: 342042
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(N(Cc1c(C)cccc1)CCOC)Nc1cc2c(OC(C2)C)cc1
• Canonical SMILES: COCCN(C(=O)Nc1ccc2c(c1)CC(O2)C)Cc1ccccc1C
• InChI: InChI=1S/C21H26N2O3/c1-15-6-4-5-7-17(15)14-23(10-11-25-3)21(24)22-19-8-9-20-18(13-19)12-16(2)26-20/h4-9,13,16H,10-12,14H2,1-3H3,(H,22,24)
• InChIKey: FZWRRMNDAKXSSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-[(2-methylphenyl)methyl]urea
• IUPAC传统名: 1-(2-methoxyethyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-[(2-methylphenyl)methyl]urea
• 别名: N-(2-methoxyethyl)-N-(2-methylbenzyl)-N'-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.952611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.814474
• LogD (pH = 7.4): 3.8144739
• Log P: 3.814474
• 摩尔折射率: 104.28 cm^3
• 极化性: 39.306732 Å^3
• 极化表面积: 50.8 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: 3.56
• LOG S: -4.83
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6