N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-N-(pyridin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 410614
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(C(=O)N(Cc2ccncc2)CCCn2cncc2)c(occ1)C
• Canonical SMILES: Cc1occc1C(=O)N(Cc1ccncc1)CCCn1ccnc1
• InChI: InChI=1S/C18H20N4O2/c1-15-17(5-12-24-15)18(23)22(13-16-3-6-19-7-4-16)10-2-9-21-11-8-20-14-21/h3-8,11-12,14H,2,9-10,13H2,1H3
• InChIKey: VZOAHNSTWYZWRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-N-(pyridin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2-methyl-N-(pyridin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-N-(pyridin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.44229564
• LogD (pH = 7.4): 1.0144477
• Log P: 1.0847324
• 摩尔折射率: 91.8545 cm^3
• 极化性: 34.27101 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.36
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7