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

• ChemBase编号: 366229
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)CCC)Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccsc1)C
• InChI: InChI=1S/C19H23N3O2S/c1-3-4-18(23)22-7-5-16-15(11-22)9-20-13(2)17(16)10-21-19(24)14-6-8-25-12-14/h6,8-9,12H,3-5,7,10-11H2,1-2H3,(H,21,24)
• InChIKey: UZXAKIYECDNLMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6486396
• LogD (pH = 7.4): 1.8167858
• Log P: 1.8194591
• 摩尔折射率: 99.5375 cm^3
• 极化性: 37.503036 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: 1.17
• LOG S: -4.68
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3