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

• ChemBase编号: 535225
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N(Cc1oc(cc1)C)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C16H23N3O2/c1-11(2)15-17-8-9-19(15)13(4)16(20)18(5)10-14-7-6-12(3)21-14/h6-9,11,13H,10H2,1-5H3
• InChIKey: NHEFNDOVWXLTFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-methyl-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): 1.1657906
• LogD (pH = 7.4): 1.9838666
• Log P: 2.1164768
• 摩尔折射率: 81.8989 cm^3
• 极化性: 31.230717 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.82
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5