3-(2H-1,3-benzodioxol-5-yl)-1-{[2-(diethylamino)pyridin-3-yl]methyl}urea

• ChemBase编号: 385784
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c(CNC(=O)Nc2cc3c(OCO3)cc2)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)Nc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C18H22N4O3/c1-3-22(4-2)17-13(6-5-9-19-17)11-20-18(23)21-14-7-8-15-16(10-14)25-12-24-15/h5-10H,3-4,11-12H2,1-2H3,(H2,20,21,23)
• InChIKey: NVZIEOXADRHIBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-1-{[2-(diethylamino)pyridin-3-yl]methyl}urea
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-1-{[2-(diethylamino)pyridin-3-yl]methyl}urea
• 别名: N-1,3-benzodioxol-5-yl-N'-{[2-(diethylamino)-3-pyridinyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.618169
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9455855
• LogD (pH = 7.4): 2.6225352
• Log P: 2.6472383
• 摩尔折射率: 96.9563 cm^3
• 极化性: 36.01925 Å^3
• 极化表面积: 75.72 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: 2
• Log P: 2.84
• LOG S: -3.62
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 3