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

• ChemBase编号: 730018
• 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)cc(NC(=O)NCCc1nc(ccc1)C)c(c2)OC)C
• Canonical SMILES: COc1cc2c(cc1NC(=O)NCCc1cccc(n1)C)n(c(=O)n2C)C
• InChI: InChI=1S/C19H23N5O3/c1-12-6-5-7-13(21-12)8-9-20-18(25)22-14-10-15-16(11-17(14)27-4)24(3)19(26)23(15)2/h5-7,10-11H,8-9H2,1-4H3,(H2,20,22,25)
• InChIKey: TYNZOYLSPVWSNK-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-(6-methylpyridin-2-yl)ethyl]urea
• IUPAC传统名: 3-(6-methoxy-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)-1-[2-(6-methylpyridin-2-yl)ethyl]urea
• 别名: N-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N'-[2-(6-methylpyridin-2-yl)ethyl]urea

理论计算性质

Provided by Chembridge

• LOG S: -2.22
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.9

JChem

• 摩尔折射率: 102.3506 cm^3
• 极化性: 38.304348 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
• Acid pKa: 11.880817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9733177
• LogD (pH = 7.4): 1.1592307
• Log P: 1.1622332