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

• ChemBase编号: 591155
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c2nc(c3c4c(cnc3C)CNCC4)no2)cc(oc1C)C(C)C
• Canonical SMILES: CC(c1cc(c(o1)C)c1onc(n1)c1c(C)ncc2c1CCNC2)C
• InChI: InChI=1S/C19H22N4O2/c1-10(2)16-7-15(12(4)24-16)19-22-18(23-25-19)17-11(3)21-9-13-8-20-6-5-14(13)17/h7,9-10,20H,5-6,8H2,1-4H3
• InChIKey: GNARIBOLCIDAHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[2-methyl-5-(propan-2-yl)furan-3-yl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-[5-(5-isopropyl-2-methylfuran-3-yl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(5-isopropyl-2-methyl-3-furyl)-1,2,4-oxadiazol-3-yl]-6-methyl-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): -0.015988886
• LogD (pH = 7.4): 1.5443307
• Log P: 3.09032
• 摩尔折射率: 117.9874 cm^3
• 极化性: 37.19226 Å^3
• 极化表面积: 76.98 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: 2.74
• LOG S: -3.0
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 3