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

• ChemBase编号: 669038
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(nc(on1)c1cc(n2cccc2)c(cc1)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccc(c(c1)n1cccc1)C)CCNC2
• InChI: InChI=1S/C22H21N5O/c1-14-5-6-16(11-19(14)27-9-3-4-10-27)22-25-21(26-28-22)20-15(2)24-13-17-12-23-8-7-18(17)20/h3-6,9-11,13,23H,7-8,12H2,1-2H3
• InChIKey: OTYRPSPHPKOTKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0276911
• LogD (pH = 7.4): 2.5879457
• Log P: 4.134063
• 摩尔折射率: 140.9726 cm^3
• 极化性: 42.880016 Å^3
• 极化表面积: 68.77 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: 1
• Log P: 3.44
• LOG S: -3.84
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 3