methyl 2-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]-2-(3-methylphenyl)acetate

• ChemBase编号: 532913
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: n1(c(c2oc(cc2)C)ncc1)C(c1cc(ccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)C(n1ccnc1c1ccc(o1)C)c1cccc(c1)C
• InChI: InChI=1S/C18H18N2O3/c1-12-5-4-6-14(11-12)16(18(21)22-3)20-10-9-19-17(20)15-8-7-13(2)23-15/h4-11,16H,1-3H3
• InChIKey: JBWZEXCQVFEEQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]-2-(3-methylphenyl)acetate
• IUPAC传统名: methyl 2-[2-(5-methylfuran-2-yl)imidazol-1-yl]-2-(3-methylphenyl)acetate
• 别名: methyl [2-(5-methyl-2-furyl)-1H-imidazol-1-yl](3-methylphenyl)acetate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3621392
• LogD (pH = 7.4): 3.4357169
• Log P: 3.4367583
• 摩尔折射率: 96.8045 cm^3
• 极化性: 33.68952 Å^3
• 极化表面积: 57.26 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: 0
• Log P: 3.3
• LOG S: -4.28
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5