3-(furan-2-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 828165
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1c(n[nH]c1C)CNC(=O)CC(c1occc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccco1)c1ccccc1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H18N4O2/c1-12-19-16(21-20-12)11-18-17(22)10-14(15-8-5-9-23-15)13-6-3-2-4-7-13/h2-9,14H,10-11H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: REBNNCLPLJHVJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(furan-2-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide
• 别名: 3-(2-furyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 9.04519
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9990296
• LogD (pH = 7.4): 1.9900379
• Log P: 1.999487
• 摩尔折射率: 87.2225 cm^3
• 极化性: 32.648277 Å^3
• 极化表面积: 83.81 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: 1.22
• LOG S: -2.5
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6