3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 556706
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(ncc1)C)CCCNC(=O)Nc1c(OCC2OCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1OCC1CCCO1)NCCCn1ccnc1C
• InChI: InChI=1S/C19H26N4O3/c1-15-20-10-12-23(15)11-5-9-21-19(24)22-17-7-2-3-8-18(17)26-14-16-6-4-13-25-16/h2-3,7-8,10,12,16H,4-6,9,11,13-14H2,1H3,(H2,21,22,24)
• InChIKey: HNACKHTWGSAVFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[3-(2-methylimidazol-1-yl)propyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• 别名: N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-N'-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.990465
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43907627
• LogD (pH = 7.4): 1.2069715
• Log P: 1.4519559
• 摩尔折射率: 100.4589 cm^3
• 极化性: 38.062614 Å^3
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.69
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 8