1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase编号: 609847
• 分子式: C13H14F2N4O4
• 平均质量: 328.2714664
• 单一同位素质量: 328.09831139
• SMILES: C1(Oc2c(O1)ccc(c2)NC(=O)NCCN1C(=O)NCC1)(F)F
• Canonical SMILES: O=C(Nc1ccc2c(c1)OC(O2)(F)F)NCCN1CCNC1=O
• InChI: InChI=1S/C13H14F2N4O4/c14-13(15)22-9-2-1-8(7-10(9)23-13)18-11(20)16-3-5-19-6-4-17-12(19)21/h1-2,7H,3-6H2,(H,17,21)(H2,16,18,20)
• InChIKey: ZQDMMPHTMXTEKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• 别名: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.136689
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0812091
• LogD (pH = 7.4): 1.0812083
• Log P: 1.0812091
• 摩尔折射率: 72.2259 cm^3
• 极化性: 27.60846 Å^3
• 极化表面积: 91.93 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: 1.91
• LOG S: -3.23
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 4