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

• ChemBase编号: 394109
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: N1(C(=O)CN2CCCCC2)Cc2c(c(CNC(=O)c3oc(cc3)COC)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CN1CCCCC1
• InChI: InChI=1S/C24H32N4O4/c1-17-21(13-26-24(30)22-7-6-19(32-22)16-31-2)20-8-11-28(14-18(20)12-25-17)23(29)15-27-9-4-3-5-10-27/h6-7,12H,3-5,8-11,13-16H2,1-2H3,(H,26,30)
• InChIKey: RTLFFIXDLLYSDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.858164
• LogD (pH = 7.4): -0.03159563
• Log P: 0.49180177
• 摩尔折射率: 122.6103 cm^3
• 极化性: 46.416195 Å^3
• 极化表面积: 87.91 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: 1.24
• LOG S: -3.72
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6