1-{5-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 605212
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(nc(on1)c1occc1)c1c2c(CN(C(=O)CSC)CC2)cnc1C
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)c1ccco1)C
• InChI: InChI=1S/C18H18N4O3S/c1-11-16(17-20-18(25-21-17)14-4-3-7-24-14)13-5-6-22(15(23)10-26-2)9-12(13)8-19-11/h3-4,7-8H,5-6,9-10H2,1-2H3
• InChIKey: VKUFKYFGTJFAQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{5-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl}-2-(methylsulfanyl)ethanone
• 别名: 5-[5-(2-furyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-[(methylthio)acetyl]-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): 2.0282753
• LogD (pH = 7.4): 2.0512443
• Log P: 2.0515456
• 摩尔折射率: 120.616 cm^3
• 极化性: 38.355453 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.09
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4