3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 830237
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(=O)n(c2c(n1C)ccc(NC(=O)N(Cc1ccncc1)CCOC)c2)C
• Canonical SMILES: COCCN(C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)Cc1ccncc1
• InChI: InChI=1S/C19H23N5O3/c1-22-16-5-4-15(12-17(16)23(2)19(22)26)21-18(25)24(10-11-27-3)13-14-6-8-20-9-7-14/h4-9,12H,10-11,13H2,1-3H3,(H,21,25)
• InChIKey: YMZGYSODITXHDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 3-(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
• 别名: N'-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.199609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93715966
• LogD (pH = 7.4): 1.0451303
• Log P: 1.0467503
• 摩尔折射率: 103.0589 cm^3
• 极化性: 38.39103 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 0.84
• LOG S: -1.31
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 6