N-ethyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 584513
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N(Cc1oc(cc1)C)CC)C
• Canonical SMILES: CCN(C(=O)C(n1ccnc1C(C)C)C)Cc1ccc(o1)C
• InChI: InChI=1S/C17H25N3O2/c1-6-19(11-15-8-7-13(4)22-15)17(21)14(5)20-10-9-18-16(20)12(2)3/h7-10,12,14H,6,11H2,1-5H3
• InChIKey: UMEQRBZFXHDXPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-ethyl-2-(2-isopropylimidazol-1-yl)-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: N-ethyl-2-(2-isopropyl-1H-imidazol-1-yl)-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5225987
• LogD (pH = 7.4): 2.3406749
• Log P: 2.4732847
• 摩尔折射率: 86.6475 cm^3
• 极化性: 33.06944 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.76
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 6