2-(2,5-dimethylphenoxy)-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 645654
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(=O)(N(Cc1ncccc1)CC=C)C(Oc1c(ccc(c1)C)C)C
• Canonical SMILES: C=CCN(C(=O)C(Oc1cc(C)ccc1C)C)Cc1ccccn1
• InChI: InChI=1S/C20H24N2O2/c1-5-12-22(14-18-8-6-7-11-21-18)20(23)17(4)24-19-13-15(2)9-10-16(19)3/h5-11,13,17H,1,12,14H2,2-4H3
• InChIKey: KKLMJADEGGTWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: N-allyl-2-(2,5-dimethylphenoxy)-N-(pyridin-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 17.192951
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.831426
• LogD (pH = 7.4): 3.8488696
• Log P: 3.8490968
• 摩尔折射率: 95.8939 cm^3
• 极化性: 37.0924 Å^3
• 极化表面积: 42.43 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: 3.54
• LOG S: -3.29
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7