N-({3-methyl-7-[2-(methylsulfanyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 717392
• 分子式: C23H23N3O2S2
• 平均质量: 437.57762
• 单一同位素质量: 437.12316899
• SMILES: C(=O)(N1Cc2c(c(CNC(=O)c3sccc3)c(nc2)C)CC1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cccs1)C
• InChI: InChI=1S/C23H23N3O2S2/c1-15-19(13-25-22(27)21-8-5-11-30-21)17-9-10-26(14-16(17)12-24-15)23(28)18-6-3-4-7-20(18)29-2/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,25,27)
• InChIKey: ALBAMDGNLJQISI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.066339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1183913
• LogD (pH = 7.4): 3.2865126
• Log P: 3.2891855
• 摩尔折射率: 123.5231 cm^3
• 极化性: 46.23832 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -6.42
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4