N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylfuran-2-carboxamide

• ChemBase编号: 326385
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1([nH]c(nc1C)CC)CN1CC(CNC(=O)c2c(cco2)C)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(C1)CNC(=O)c1occc1C)C
• InChI: InChI=1S/C18H26N4O2/c1-4-16-20-13(3)15(21-16)11-22-7-5-14(10-22)9-19-18(23)17-12(2)6-8-24-17/h6,8,14H,4-5,7,9-11H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: KHVHTXUCRSEFBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylfuran-2-carboxamide
• IUPAC传统名: N-({1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylfuran-2-carboxamide
• 别名: N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.206412
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.81104
• LogD (pH = 7.4): 0.3664175
• Log P: 1.1866001
• 摩尔折射率: 94.1385 cm^3
• 极化性: 35.43097 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.33
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6