5-(methoxymethyl)-N-({3-methyl-7-[2-(1,3-thiazol-4-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide

• ChemBase编号: 651386
• 分子式: C22H24N4O4S
• 平均质量: 440.51536
• 单一同位素质量: 440.15182627
• SMILES: N1(C(=O)Cc2ncsc2)Cc2c(c(CNC(=O)c3oc(cc3)COC)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1cscn1
• InChI: InChI=1S/C22H24N4O4S/c1-14-19(9-24-22(28)20-4-3-17(30-20)11-29-2)18-5-6-26(10-15(18)8-23-14)21(27)7-16-12-31-13-25-16/h3-4,8,12-13H,5-7,9-11H2,1-2H3,(H,24,28)
• InChIKey: LWMBUORTFSSVFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-({3-methyl-7-[2-(1,3-thiazol-4-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-({3-methyl-7-[2-(1,3-thiazol-4-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-{[3-methyl-7-(1,3-thiazol-4-ylacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.785324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45790353
• LogD (pH = 7.4): 0.6262441
• Log P: 0.6289201
• 摩尔折射率: 116.5976 cm^3
• 极化性: 43.83848 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -4.71
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6