2-(furan-3-carbonyl)-6-methyl-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 610306
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1(nc(on1)c1[nH]ccc1)c1c2c(CN(C(=O)c3cocc3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)c1[nH]ccc1)C)c1ccoc1
• InChI: InChI=1S/C20H17N5O3/c1-12-17(18-23-19(28-24-18)16-3-2-6-21-16)15-4-7-25(10-14(15)9-22-12)20(26)13-5-8-27-11-13/h2-3,5-6,8-9,11,21H,4,7,10H2,1H3
• InChIKey: KCFOEYXXEVULTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-3-carbonyl)-6-methyl-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-(furan-3-carbonyl)-6-methyl-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-(3-furoyl)-6-methyl-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 13.205729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2300498
• LogD (pH = 7.4): 2.2530491
• Log P: 2.2533514
• 摩尔折射率: 123.5651 cm^3
• 极化性: 38.67789 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 3