N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 727273
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1n(c(cc1C)C)CCCN(C(=O)c1cc(OCC(=C)C)ccc1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N(CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C20H27N3O2/c1-15(2)14-25-19-9-6-8-18(13-19)20(24)22(5)10-7-11-23-17(4)12-16(3)21-23/h6,8-9,12-13H,1,7,10-11,14H2,2-5H3
• InChIKey: CYYVKSZUVAQRLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7055907
• LogD (pH = 7.4): 2.7086115
• Log P: 2.7086504
• 摩尔折射率: 112.4367 cm^3
• 极化性: 38.25131 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.51
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8