N-({7-[3-(1,3-benzothiazol-2-yl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-methylthiophene-2-carboxamide

• ChemBase编号: 568804
• 分子式: C26H26N4O2S2
• 平均质量: 490.64024
• 单一同位素质量: 490.14971809
• SMILES: n1c(sc2c1cccc2)CCC(=O)N1Cc2c(c(CNC(=O)c3c(ccs3)C)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1sccc1C)C)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C26H26N4O2S2/c1-16-10-12-33-25(16)26(32)28-14-20-17(2)27-13-18-15-30(11-9-19(18)20)24(31)8-7-23-29-21-5-3-4-6-22(21)34-23/h3-6,10,12-13H,7-9,11,14-15H2,1-2H3,(H,28,32)
• InChIKey: BOMRKVZSBACQLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(1,3-benzothiazol-2-yl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-({7-[3-(1,3-benzothiazol-2-yl)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-methylthiophene-2-carboxamide
• 别名: N-({7-[3-(1,3-benzothiazol-2-yl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.705615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4340382
• LogD (pH = 7.4): 3.6022856
• Log P: 3.6049604
• 摩尔折射率: 134.9539 cm^3
• 极化性: 52.29793 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -7.08
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6