1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase编号: 476654
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: C(=O)(N(C(c1cc2c(OCCO2)cc1)C)C)Nc1cc2c(C(=O)OC2)cc1
• Canonical SMILES: O=C(N(C(c1ccc2c(c1)OCCO2)C)C)Nc1ccc2c(c1)COC2=O
• InChI: InChI=1S/C20H20N2O5/c1-12(13-3-6-17-18(10-13)26-8-7-25-17)22(2)20(24)21-15-4-5-16-14(9-15)11-27-19(16)23/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,21,24)
• InChIKey: IIZRYQIMMNTRGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC传统名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(1-oxo-3H-2-benzofuran-5-yl)urea
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-N'-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.55761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5336478
• LogD (pH = 7.4): 2.533645
• Log P: 2.5336478
• 摩尔折射率: 99.9598 cm^3
• 极化性: 37.644573 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.99
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 3