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

• ChemBase编号: 385078
• 分子式: C25H30N4O5
• 平均质量: 466.5295
• 单一同位素质量: 466.22162008
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)c4oc(cc4)COC)c(nc3)C)CC2)noc(c1)CC(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1noc(c1)CC(C)C
• InChI: InChI=1S/C25H30N4O5/c1-15(2)9-19-10-22(28-34-19)25(31)29-8-7-20-17(13-29)11-26-16(3)21(20)12-27-24(30)23-6-5-18(33-23)14-32-4/h5-6,10-11,15H,7-9,12-14H2,1-4H3,(H,27,30)
• InChIKey: ARTPUHJJHRLXAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-({3-methyl-7-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-({3-methyl-7-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• 别名: N-({7-[(5-isobutyl-3-isoxazolyl)carbonyl]-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: 13.785323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6373874
• LogD (pH = 7.4): 1.8055059
• Log P: 1.8081788
• 摩尔折射率: 127.6031 cm^3
• 极化性: 47.276985 Å^3
• 极化表面积: 110.7 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: 7
• 质子供体: 1
• Log P: 1.89
• LOG S: -6.07
• 极化表面积: 110.7 Å^2
• 可自由旋转的化学键: 6