N-({3-methyl-7-[2-(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide

• ChemBase编号: 546666
• 分子式: C27H25N3O5
• 平均质量: 471.5045
• 单一同位素质量: 471.17942092
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CC(=O)N1Cc2c(c(CNC(=O)c3occc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2CC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccco1)C
• InChI: InChI=1S/C27H25N3O5/c1-16-5-6-21-18(12-26(32)35-24(21)10-16)11-25(31)30-8-7-20-19(15-30)13-28-17(2)22(20)14-29-27(33)23-4-3-9-34-23/h3-6,9-10,12-13H,7-8,11,14-15H2,1-2H3,(H,29,33)
• InChIKey: JRYAVIIFVYBOBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.937312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7271903
• LogD (pH = 7.4): 1.8953341
• Log P: 1.8980075
• 摩尔折射率: 130.0892 cm^3
• 极化性: 48.769444 Å^3
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.54
• 极化表面积: 105.65 Å^2
• 可自由旋转的化学键: 5