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

• ChemBase编号: 738161
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(N(Cc1nccnc1)C)CCC(=O)c1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C19H23N3O3/c1-4-25-18-7-5-15(11-14(18)2)17(23)6-8-19(24)22(3)13-16-12-20-9-10-21-16/h5,7,9-12H,4,6,8,13H2,1-3H3
• InChIKey: GXWIKQZGVIWJMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.162817
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0793209
• LogD (pH = 7.4): 1.0793238
• Log P: 1.0793239
• 摩尔折射率: 94.9993 cm^3
• 极化性: 36.56631 Å^3
• 极化表面积: 72.39 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: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.15
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 8