N-({7-[2-(2-methoxyphenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenoxypropanamide

• ChemBase编号: 337677
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: N1(C(=O)COc2c(OC)cccc2)Cc2c(c(CNC(=O)CCOc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCc2c(C1)cnc(c2CNC(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C28H31N3O5/c1-20-24(17-30-27(32)13-15-35-22-8-4-3-5-9-22)23-12-14-31(18-21(23)16-29-20)28(33)19-36-26-11-7-6-10-25(26)34-2/h3-11,16H,12-15,17-19H2,1-2H3,(H,30,32)
• InChIKey: RKMIUIMYKQGFKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2-methoxyphenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenoxypropanamide
• IUPAC传统名: N-({7-[2-(2-methoxyphenoxy)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-phenoxypropanamide
• 别名: N-({7-[(2-methoxyphenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 15.03476
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9820517
• LogD (pH = 7.4): 2.1502132
• Log P: 2.1528869
• 摩尔折射率: 135.6201 cm^3
• 极化性: 52.515186 Å^3
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.65
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 9