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

• ChemBase编号: 317378
• 分子式: C27H28ClN3O3
• 平均质量: 477.98252
• 单一同位素质量: 477.18191945
• SMILES: N1(C(=O)Cc2c(Cl)cccc2)Cc2c(c(CNC(=O)CCOc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1ccccc1Cl)CCOc1ccccc1
• InChI: InChI=1S/C27H28ClN3O3/c1-19-24(17-30-26(32)12-14-34-22-8-3-2-4-9-22)23-11-13-31(18-21(23)16-29-19)27(33)15-20-7-5-6-10-25(20)28/h2-10,16H,11-15,17-18H2,1H3,(H,30,32)
• InChIKey: LMGCTDLCTOPACP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2-chlorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenoxypropanamide
• IUPAC传统名: N-({7-[2-(2-chlorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-phenoxypropanamide
• 别名: N-({7-[(2-chlorophenyl)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: 15.090007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0612013
• LogD (pH = 7.4): 3.2293653
• Log P: 3.232039
• 摩尔折射率: 132.7215 cm^3
• 极化性: 51.178543 Å^3
• 极化表面积: 71.53 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: 4.96
• LOG S: -5.98
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8