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

• ChemBase编号: 473505
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)Cc2c(c(CNC(=O)c3occc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccco1)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H26N4O3/c1-17-22(15-29-26(32)24-7-4-12-33-24)20-10-11-30(16-19(20)14-27-17)25(31)9-8-18-13-28-23-6-3-2-5-21(18)23/h2-7,12-14,28H,8-11,15-16H2,1H3,(H,29,32)
• InChIKey: ICEPYOOSDVECCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.934751
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1610122
• LogD (pH = 7.4): 2.3291564
• Log P: 2.3318298
• 摩尔折射率: 126.0041 cm^3
• 极化性: 48.64558 Å^3
• 极化表面积: 91.23 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: 2
• Log P: 1.54
• LOG S: -6.0
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 6