6-methyl-5-{5-[(2,5,7-trimethyl-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 487155
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(nc(on1)Cc1c2c([nH]c1C)c(cc(c2)C)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1cc(C)c2c(c1)c(Cc1onc(n1)c1c(C)ncc3c1CCNC3)c([nH]2)C
• InChI: InChI=1S/C23H25N5O/c1-12-7-13(2)22-19(8-12)18(14(3)26-22)9-20-27-23(28-29-20)21-15(4)25-11-16-10-24-6-5-17(16)21/h7-8,11,24,26H,5-6,9-10H2,1-4H3
• InChIKey: FEKXKIACAOICEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[(2,5,7-trimethyl-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-{5-[(2,5,7-trimethyl-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-{5-[(2,5,7-trimethyl-1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 16.606308
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.854639
• LogD (pH = 7.4): 2.4146109
• Log P: 3.9613073
• 摩尔折射率: 126.5586 cm^3
• 极化性: 44.69293 Å^3
• 极化表面积: 79.63 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: 5
• 质子供体: 2
• Log P: 3.35
• LOG S: -3.87
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 3