3-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1-methyl-1-[3-(1-methyl-1H-imidazol-2-yl)propyl]urea

• ChemBase编号: 481461
• 分子式: C16H18F2N4O3
• 平均质量: 352.3359264
• 单一同位素质量: 352.1346969
• SMILES: C1(Oc2c(O1)cccc2NC(=O)N(CCCc1n(ccn1)C)C)(F)F
• Canonical SMILES: O=C(N(CCCc1nccn1C)C)Nc1cccc2c1OC(O2)(F)F
• InChI: InChI=1S/C16H18F2N4O3/c1-21-10-8-19-13(21)7-4-9-22(2)15(23)20-11-5-3-6-12-14(11)25-16(17,18)24-12/h3,5-6,8,10H,4,7,9H2,1-2H3,(H,20,23)
• InChIKey: PQWRYFCBBRIONF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1-methyl-1-[3-(1-methyl-1H-imidazol-2-yl)propyl]urea
• IUPAC传统名: 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methyl-1-[3-(1-methylimidazol-2-yl)propyl]urea
• 别名: N'-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.53185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0356982
• LogD (pH = 7.4): 2.7306786
• Log P: 2.7692602
• 摩尔折射率: 84.4734 cm^3
• 极化性: 32.11842 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.12
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5