3-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[1-(4-methylpyridin-2-yl)propyl]urea

• ChemBase编号: 710278
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(=O)n(c2c(n1C)cc(NC(=O)NC(c1nccc(c1)C)CC)c(c2)OC)C
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)Nc1cc2c(cc1OC)n(c(=O)n2C)C
• InChI: InChI=1S/C20H25N5O3/c1-6-13(14-9-12(2)7-8-21-14)22-19(26)23-15-10-16-17(11-18(15)28-5)25(4)20(27)24(16)3/h7-11,13H,6H2,1-5H3,(H2,22,23,26)
• InChIKey: YCMBUYQZWQAAFV-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-[1-(4-methylpyridin-2-yl)propyl]urea
• IUPAC传统名: 3-(6-methoxy-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)-1-[1-(4-methylpyridin-2-yl)propyl]urea
• 别名: N-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N'-[1-(4-methylpyridin-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.838782
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3215995
• LogD (pH = 7.4): 2.3974771
• Log P: 2.3985584
• 摩尔折射率: 107.1188 cm^3
• 极化性: 40.136395 Å^3
• 极化表面积: 86.8 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: 2.37
• LOG S: -2.72
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 5