3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(6-cyanopyridin-3-yl)-3-(1-methoxypropan-2-yl)urea

• ChemBase编号: 426729
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: C(=O)(N(Cc1cc2c(OCO2)cc1)C(COC)C)Nc1cnc(C#N)cc1
• Canonical SMILES: COCC(N(C(=O)Nc1ccc(nc1)C#N)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H20N4O4/c1-13(11-25-2)23(10-14-3-6-17-18(7-14)27-12-26-17)19(24)22-16-5-4-15(8-20)21-9-16/h3-7,9,13H,10-12H2,1-2H3,(H,22,24)
• InChIKey: GKMZNQGVBSSYAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(6-cyanopyridin-3-yl)-3-(1-methoxypropan-2-yl)urea
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(6-cyanopyridin-3-yl)-3-(1-methoxypropan-2-yl)urea
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N'-(6-cyanopyridin-3-yl)-N-(2-methoxy-1-methylethyl)urea

理论计算性质

JChem

• Acid pKa: 11.969727
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0663412
• LogD (pH = 7.4): 2.0663319
• Log P: 2.066343
• 摩尔折射率: 98.4256 cm^3
• 极化性: 37.439445 Å^3
• 极化表面积: 96.71 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: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.1
• 极化表面积: 96.71 Å^2
• 可自由旋转的化学键: 6