3-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[2-(2-methylphenoxy)ethyl]urea

• ChemBase编号: 422703
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(=O)n(c2c(n1C)cc(NC(=O)NCCOc1c(C)cccc1)c(c2)OC)C
• Canonical SMILES: COc1cc2c(cc1NC(=O)NCCOc1ccccc1C)n(c(=O)n2C)C
• InChI: InChI=1S/C20H24N4O4/c1-13-7-5-6-8-17(13)28-10-9-21-19(25)22-14-11-15-16(12-18(14)27-4)24(3)20(26)23(15)2/h5-8,11-12H,9-10H2,1-4H3,(H2,21,22,25)
• InChIKey: MMSUUXSJKWBDPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[2-(2-methylphenoxy)ethyl]urea
• IUPAC传统名: 3-(6-methoxy-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)-1-[2-(2-methylphenoxy)ethyl]urea
• 别名: N-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N'-[2-(2-methylphenoxy)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.872733
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3630486
• LogD (pH = 7.4): 2.363035
• Log P: 2.3630488
• 摩尔折射率: 106.7196 cm^3
• 极化性: 39.88256 Å^3
• 极化表面积: 83.14 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: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.67
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 6