3-[2-(1H-imidazol-4-yl)ethyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 731573
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(c[nH]c1)CCNC(=O)Nc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC1CCCO1)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H22N4O3/c22-17(19-8-7-14-10-18-12-20-14)21-13-3-5-15(6-4-13)24-11-16-2-1-9-23-16/h3-6,10,12,16H,1-2,7-9,11H2,(H,18,20)(H2,19,21,22)
• InChIKey: ZXLXGWAWIPXAPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-imidazol-4-yl)ethyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[2-(1H-imidazol-4-yl)ethyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-N'-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.069118
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.49739885
• LogD (pH = 7.4): 1.234467
• Log P: 1.2864922
• 摩尔折射率: 90.9569 cm^3
• 极化性: 34.462936 Å^3
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.4
• LOG S: -1.95
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 7