3-(1,4-dioxan-2-ylformamido)-N-(3-methylphenyl)propanamide

• ChemBase编号: 447241
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: C(=O)(C1OCCOC1)NCCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCNC(=O)C1COCCO1
• InChI: InChI=1S/C15H20N2O4/c1-11-3-2-4-12(9-11)17-14(18)5-6-16-15(19)13-10-20-7-8-21-13/h2-4,9,13H,5-8,10H2,1H3,(H,16,19)(H,17,18)
• InChIKey: NGVABHLOJWVICA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,4-dioxan-2-ylformamido)-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-(1,4-dioxan-2-ylformamido)-N-(3-methylphenyl)propanamide
• 别名: N-{3-[(3-methylphenyl)amino]-3-oxopropyl}-1,4-dioxane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.099028
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6754414
• LogD (pH = 7.4): 0.67544127
• Log P: 0.6754414
• 摩尔折射率: 78.7383 cm^3
• 极化性: 29.927582 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.31
• LOG S: -2.91
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5