1-[(3,4-dimethoxyphenyl)methyl]-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 487061
• 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(c(c2)NC(=O)NCc1cc(c(cc1)OC)OC)C)C
• Canonical SMILES: COc1cc(CNC(=O)Nc2cc3c(cc2C)n(c(=O)n3C)C)ccc1OC
• InChI: InChI=1S/C20H24N4O4/c1-12-8-15-16(24(3)20(26)23(15)2)10-14(12)22-19(25)21-11-13-6-7-17(27-4)18(9-13)28-5/h6-10H,11H2,1-5H3,(H2,21,22,25)
• InChIKey: HTVHPUZWZHQGKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethoxyphenyl)methyl]-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-[(3,4-dimethoxyphenyl)methyl]-3-(1,3,6-trimethyl-2-oxo-1,3-benzodiazol-5-yl)urea
• 别名: N-(3,4-dimethoxybenzyl)-N'-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.530387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.285801
• LogD (pH = 7.4): 2.2858007
• Log P: 2.285801
• 摩尔折射率: 107.2432 cm^3
• 极化性: 39.87768 Å^3
• 极化表面积: 83.14 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: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.27
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 5