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

• ChemBase编号: 667776
• 分子式: C25H27N3O4S
• 平均质量: 465.56458
• 单一同位素质量: 465.17222736
• SMILES: N1(C(=O)COc2c(OC)cccc2)Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCc2c(C1)cnc(c2CNC(=O)Cc1ccsc1)C
• InChI: InChI=1S/C25H27N3O4S/c1-17-21(13-27-24(29)11-18-8-10-33-16-18)20-7-9-28(14-19(20)12-26-17)25(30)15-32-23-6-4-3-5-22(23)31-2/h3-6,8,10,12,16H,7,9,11,13-15H2,1-2H3,(H,27,29)
• InChIKey: ULGQFLMONZXOKB-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)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-({7-[2-(2-methoxyphenoxy)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide
• 别名: N-({7-[(2-methoxyphenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.927052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8429174
• LogD (pH = 7.4): 2.0110786
• Log P: 2.0137522
• 摩尔折射率: 126.7863 cm^3
• 极化性: 48.659405 Å^3
• 极化表面积: 80.76 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: 1
• Log P: 1.73
• LOG S: -4.63
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7