N-[3-(4-methoxyphenoxy)propyl]-N-methyl-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 579179
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N(CCCOc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)OCCCN(C(=O)Cn1nc(c(c1C)C)C)C
• InChI: InChI=1S/C19H27N3O3/c1-14-15(2)20-22(16(14)3)13-19(23)21(4)11-6-12-25-18-9-7-17(24-5)8-10-18/h7-10H,6,11-13H2,1-5H3
• InChIKey: PYZGXQIRAQHREE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9079417
• LogD (pH = 7.4): 1.9101613
• Log P: 1.9101896
• 摩尔折射率: 109.3248 cm^3
• 极化性: 37.473896 Å^3
• 极化表面积: 56.59 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: 3.25
• LOG S: -4.49
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8