3-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase编号: 504915
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(C(C2CC2)NC(=O)Nc2cc3c(C(=O)OC3)cc2)n(ccn1)C
• Canonical SMILES: O=C(NC(c1nccn1C)C1CC1)Nc1ccc2c(c1)COC2=O
• InChI: InChI=1S/C17H18N4O3/c1-21-7-6-18-15(21)14(10-2-3-10)20-17(23)19-12-4-5-13-11(8-12)9-24-16(13)22/h4-8,10,14H,2-3,9H2,1H3,(H2,19,20,23)
• InChIKey: YOYRMSNWVZLWGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC传统名: 3-[cyclopropyl(1-methylimidazol-2-yl)methyl]-1-(1-oxo-3H-2-benzofuran-5-yl)urea
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-N'-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.663186
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0451543
• LogD (pH = 7.4): 1.5363343
• Log P: 1.5511701
• 摩尔折射率: 88.5527 cm^3
• 极化性: 33.034245 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 0.82
• LOG S: -2.28
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4