N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 853288
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: n1n(c(c(c1C)CCC(=O)N(CCOc1c(ccc(c1)C)C)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)OCCN(C(=O)CCc1c(C)nn(c1C)C)C)C
• InChI: InChI=1S/C20H29N3O2/c1-14-7-8-15(2)19(13-14)25-12-11-22(5)20(24)10-9-18-16(3)21-23(6)17(18)4/h7-8,13H,9-12H2,1-6H3
• InChIKey: KPYOXTGVDPECEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

Provided by Chembridge

• Log P: 2.97
• LOG S: -4.24
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 112.8614 cm^3
• 极化性: 38.47671 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.123136
• LogD (pH = 7.4): 3.1256244
• Log P: 3.1256561