1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea

• ChemBase编号: 775018
• 分子式: C16H18F2N4O3
• 平均质量: 352.3359264
• 单一同位素质量: 352.1346969
• SMILES: C1(Oc2c(O1)ccc(NC(=O)N(Cc1n(ccn1)C)CCC)c2)(F)F
• Canonical SMILES: CCCN(C(=O)Nc1ccc2c(c1)OC(O2)(F)F)Cc1nccn1C
• InChI: InChI=1S/C16H18F2N4O3/c1-3-7-22(10-14-19-6-8-21(14)2)15(23)20-11-4-5-12-13(9-11)25-16(17,18)24-12/h4-6,8-9H,3,7,10H2,1-2H3,(H,20,23)
• InChIKey: NTKHRZLOVDUDEU-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-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea
• IUPAC传统名: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(1-methylimidazol-2-yl)methyl]-3-propylurea
• 别名: N'-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylurea

理论计算性质

JChem

• Acid pKa: 13.246223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5747821
• LogD (pH = 7.4): 3.1052876
• Log P: 3.1229167
• 摩尔折射率: 84.2916 cm^3
• 极化性: 32.11533 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: 3.37
• LOG S: -4.65
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5