N-[3-(3,4-dimethylphenoxy)propyl]-N-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 357700
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1cnn(c1)CCC(=O)N(CCCOc1cc(c(cc1)C)C)C
• Canonical SMILES: O=C(N(CCCOc1ccc(c(c1)C)C)C)CCn1cncn1
• InChI: InChI=1S/C17H24N4O2/c1-14-5-6-16(11-15(14)2)23-10-4-8-20(3)17(22)7-9-21-13-18-12-19-21/h5-6,11-13H,4,7-10H2,1-3H3
• InChIKey: ZNQIILRISJCVPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,4-dimethylphenoxy)propyl]-N-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-[3-(3,4-dimethylphenoxy)propyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[3-(3,4-dimethylphenoxy)propyl]-N-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8006009
• LogD (pH = 7.4): 1.8008409
• Log P: 1.800844
• 摩尔折射率: 102.0351 cm^3
• 极化性: 34.158257 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.05
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8