N-methyl-3-[3-(oxan-4-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]propanamide

• ChemBase编号: 684986
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(nn(c1CCC(=O)NC)CCc1ccccc1)C1CCOCC1
• Canonical SMILES: CNC(=O)CCc1nc(nn1CCc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C19H26N4O2/c1-20-18(24)8-7-17-21-19(16-10-13-25-14-11-16)22-23(17)12-9-15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3,(H,20,24)
• InChIKey: RQMSFTNLUCPONL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[3-(oxan-4-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]propanamide
• IUPAC传统名: N-methyl-3-[5-(oxan-4-yl)-2-(2-phenylethyl)-1,2,4-triazol-3-yl]propanamide
• 别名: N-methyl-3-[1-(2-phenylethyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.610169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9364064
• LogD (pH = 7.4): 1.9364614
• Log P: 1.9364622
• 摩尔折射率: 108.9311 cm^3
• 极化性: 37.043663 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 1.04
• LOG S: -2.58
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7