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

• ChemBase编号: 630877
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: c1(oc(cc1)COC)C(=O)NCc1c2c(CN(CC2)Cc2ccc(NC(=O)C)cc2)cnc1C
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C26H30N4O4/c1-17-24(13-28-26(32)25-9-8-22(34-25)16-33-3)23-10-11-30(15-20(23)12-27-17)14-19-4-6-21(7-5-19)29-18(2)31/h4-9,12H,10-11,13-16H2,1-3H3,(H,28,32)(H,29,31)
• InChIKey: DHGGSFSVJWIUSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.183763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.76438046
• LogD (pH = 7.4): 1.0008891
• Log P: 1.4852263
• 摩尔折射率: 132.2437 cm^3
• 极化性: 49.263645 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.64
• LOG S: -4.99
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7