N-methyl-5-({4-[5-(oxan-2-yl)furan-2-yl]-1H-1,2,3-triazol-1-yl}methyl)furan-2-carboxamide

• ChemBase编号: 679874
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(nnn(c1)Cc1oc(C(=O)NC)cc1)c1oc(cc1)C1OCCCC1
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1nnc(c1)c1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C18H20N4O4/c1-19-18(23)17-6-5-12(25-17)10-22-11-13(20-21-22)14-7-8-16(26-14)15-4-2-3-9-24-15/h5-8,11,15H,2-4,9-10H2,1H3,(H,19,23)
• InChIKey: GSIJGHNOJMJVRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({4-[5-(oxan-2-yl)furan-2-yl]-1H-1,2,3-triazol-1-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-5-({4-[5-(oxan-2-yl)furan-2-yl]-1,2,3-triazol-1-yl}methyl)furan-2-carboxamide
• 别名: N-methyl-5-({4-[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]-1H-1,2,3-triazol-1-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.070298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5985004
• LogD (pH = 7.4): 1.5985006
• Log P: 1.5985007
• 摩尔折射率: 104.5864 cm^3
• 极化性: 36.203323 Å^3
• 极化表面积: 95.32 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: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.55
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5