N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 754101
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N(Cc1cc(OC)ccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)Cn1nc(c(c1C)C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H25N3O2/c1-6-10-21(12-17-8-7-9-18(11-17)24-5)19(23)13-22-16(4)14(2)15(3)20-22/h6-9,11H,1,10,12-13H2,2-5H3
• InChIKey: YGRLJIROKNBTIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-allyl-N-(3-methoxybenzyl)-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6596553
• LogD (pH = 7.4): 2.6618748
• Log P: 2.6619031
• 摩尔折射率: 107.6825 cm^3
• 极化性: 36.54699 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.06
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7