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

• ChemBase编号: 751547
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: c1(nc(on1)c1[nH]ccc1)c1c2c(CN(C(=O)C3(OCCCC3)C)CC2)cnc1C
• Canonical SMILES: O=C(C1(C)CCCCO1)N1CCc2c(C1)cnc(c2c1noc(n1)c1ccc[nH]1)C
• InChI: InChI=1S/C22H25N5O3/c1-14-18(19-25-20(30-26-19)17-6-5-9-23-17)16-7-10-27(13-15(16)12-24-14)21(28)22(2)8-3-4-11-29-22/h5-6,9,12,23H,3-4,7-8,10-11,13H2,1-2H3
• InChIKey: QHHDXYUKGLZKBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(2-methyloxane-2-carbonyl)-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 6-methyl-2-(2-methyloxane-2-carbonyl)-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 6-methyl-2-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.329845
• LogD (pH = 7.4): 2.3528476
• Log P: 2.3531501
• 摩尔折射率: 133.4352 cm^3
• 极化性: 43.433918 Å^3
• 极化表面积: 97.14 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: 1.86
• LOG S: -3.75
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 3