1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]urea

• ChemBase编号: 636873
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1[nH]c(cc1C)CC(NC(=O)Nc1cc2c(OCCO2)cc1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H20N4O3/c1-10(7-13-8-11(2)19-20-13)17-16(21)18-12-3-4-14-15(9-12)23-6-5-22-14/h3-4,8-10H,5-7H2,1-2H3,(H,19,20)(H2,17,18,21)
• InChIKey: UHSNJELITXCUOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]urea
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]urea
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.679487
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1694572
• LogD (pH = 7.4): 1.1707655
• Log P: 1.1707824
• 摩尔折射率: 87.505 cm^3
• 极化性: 32.529556 Å^3
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.9
• LOG S: -3.13
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 4