1-[6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl]-3-(thiophen-2-yl)propan-1-one

• ChemBase编号: 512823
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(nc(on1)C)c1c2c(CN(C(=O)CCc3sccc3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)C)C)CCc1cccs1
• InChI: InChI=1S/C19H20N4O2S/c1-12-18(19-21-13(2)25-22-19)16-7-8-23(11-14(16)10-20-12)17(24)6-5-15-4-3-9-26-15/h3-4,9-10H,5-8,11H2,1-2H3
• InChIKey: YHHSFYNHOYJQMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl]-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-[6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-3-(thiophen-2-yl)propan-1-one
• 别名: 6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-[3-(2-thienyl)propanoyl]-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.714834
• LogD (pH = 7.4): 2.7380345
• Log P: 2.738339
• 摩尔折射率: 111.4508 cm^3
• 极化性: 38.13786 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.85
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4