3-(3,4-dimethylphenyl)-N-(1,4-dioxan-2-ylmethyl)propanamide

• ChemBase编号: 341203
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: C(=O)(NCC1OCCOC1)CCc1cc(c(cc1)C)C
• Canonical SMILES: O=C(CCc1ccc(c(c1)C)C)NCC1COCCO1
• InChI: InChI=1S/C16H23NO3/c1-12-3-4-14(9-13(12)2)5-6-16(18)17-10-15-11-19-7-8-20-15/h3-4,9,15H,5-8,10-11H2,1-2H3,(H,17,18)
• InChIKey: YNFLVBJUKALRHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethylphenyl)-N-(1,4-dioxan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(3,4-dimethylphenyl)-N-(1,4-dioxan-2-ylmethyl)propanamide
• 别名: 3-(3,4-dimethylphenyl)-N-(1,4-dioxan-2-ylmethyl)propanamide

理论计算性质

Provided by Chembridge

• Log P: 1.7
• LOG S: -2.67
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 78.5561 cm^3
• 极化性: 30.452894 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.888806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.29343
• LogD (pH = 7.4): 2.29343
• Log P: 2.29343