N-[2-(4-methoxyphenyl)ethyl]-2-(5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)acetamide

• ChemBase编号: 608533
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(=O)n(ccc2c1cccn2)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cn1ccc2c(c1=O)cccn2
• InChI: InChI=1S/C19H19N3O3/c1-25-15-6-4-14(5-7-15)8-11-21-18(23)13-22-12-9-17-16(19(22)24)3-2-10-20-17/h2-7,9-10,12H,8,11,13H2,1H3,(H,21,23)
• InChIKey: NMSRFORCHTUMES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-2-(5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)acetamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-2-(5-oxo-1,6-naphthyridin-6-yl)acetamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-2-(5-oxo-1,6-naphthyridin-6(5H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.8912945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3111115
• LogD (pH = 7.4): 1.3140368
• Log P: 1.3140743
• 摩尔折射率: 94.3628 cm^3
• 极化性: 35.74264 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.93
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6