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

• ChemBase编号: 647609
• 分子式: C24H25N3O2S2
• 平均质量: 451.6042
• 单一同位素质量: 451.13881906
• SMILES: N1(C(=O)Cc2cscc2)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1ccsc1
• InChI: InChI=1S/C24H25N3O2S2/c1-16-21(13-26-24(29)20-5-3-4-6-22(20)30-2)19-7-9-27(14-18(19)12-25-16)23(28)11-17-8-10-31-15-17/h3-6,8,10,12,15H,7,9,11,13-14H2,1-2H3,(H,26,29)
• InChIKey: LFOMLYZTRCAXRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.35802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9660923
• LogD (pH = 7.4): 3.1342382
• Log P: 3.1369116
• 摩尔折射率: 127.7904 cm^3
• 极化性: 48.272984 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: 3.58
• LOG S: -6.28
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5