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

• ChemBase编号: 371206
• 分子式: C24H22F3N3O2S
• 平均质量: 473.5105896
• 单一同位素质量: 473.13848262
• SMILES: c1(CC(=O)N2Cc3c(c(CNC(=O)Cc4cscc4)c(nc3)C)CC2)c(c(ccc1F)F)F
• Canonical SMILES: O=C(Cc1ccsc1)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C24H22F3N3O2S/c1-14-19(11-29-22(31)8-15-5-7-33-13-15)17-4-6-30(12-16(17)10-28-14)23(32)9-18-20(25)2-3-21(26)24(18)27/h2-3,5,7,10,13H,4,6,8-9,11-12H2,1H3,(H,29,31)
• InChIKey: UZPGBLGSDCQEPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.758255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7461283
• LogD (pH = 7.4): 2.9142919
• Log P: 2.9169657
• 摩尔折射率: 119.7321 cm^3
• 极化性: 44.586853 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -6.29
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6