4-(4-ethoxy-3-methylphenyl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide

• ChemBase编号: 838888
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: c1(cc(c(cc1)OCC)C)C(=O)CCC(=O)NCC1OCCC1
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)NCC1CCCO1
• InChI: InChI=1S/C18H25NO4/c1-3-22-17-8-6-14(11-13(17)2)16(20)7-9-18(21)19-12-15-5-4-10-23-15/h6,8,11,15H,3-5,7,9-10,12H2,1-2H3,(H,19,21)
• InChIKey: PFPZSMMCBQEJQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-4-oxo-N-(tetrahydrofuran-2-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.924323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9036366
• LogD (pH = 7.4): 1.9036366
• Log P: 1.9036367
• 摩尔折射率: 88.5807 cm^3
• 极化性: 34.26 Å^3
• 极化表面积: 64.63 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: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.0
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 8