3-[4-(2,2-dimethyloxan-4-yl)-1H-1,2,3-triazol-1-yl]-N-(2,4-dimethylphenyl)propanamide

• ChemBase编号: 593410
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1nn(cc1C1CC(OCC1)(C)C)CCC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CCn1nnc(c1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C20H28N4O2/c1-14-5-6-17(15(2)11-14)21-19(25)7-9-24-13-18(22-23-24)16-8-10-26-20(3,4)12-16/h5-6,11,13,16H,7-10,12H2,1-4H3,(H,21,25)
• InChIKey: GBGIVNUJRCAWPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,2-dimethyloxan-4-yl)-1H-1,2,3-triazol-1-yl]-N-(2,4-dimethylphenyl)propanamide
• IUPAC传统名: 3-[4-(2,2-dimethyloxan-4-yl)-1,2,3-triazol-1-yl]-N-(2,4-dimethylphenyl)propanamide
• 别名: N-(2,4-dimethylphenyl)-3-[4-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-1,2,3-triazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.653242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4458945
• LogD (pH = 7.4): 3.4458983
• Log P: 3.4458983
• 摩尔折射率: 114.8613 cm^3
• 极化性: 38.883553 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.32
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5