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

• ChemBase编号: 626411
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(nc(on1)c1occc1)c1c2c(CN(CC2)C2CCCC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccco1)CCN(C2)C1CCCC1
• InChI: InChI=1S/C20H22N4O2/c1-13-18(19-22-20(26-23-19)17-7-4-10-25-17)16-8-9-24(12-14(16)11-21-13)15-5-2-3-6-15/h4,7,10-11,15H,2-3,5-6,8-9,12H2,1H3
• InChIKey: DMDQQZSUMCRXMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-5-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-cyclopentyl-5-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-cyclopentyl-5-[5-(2-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: 0
• LogD (pH = 5.5): 0.752305
• LogD (pH = 7.4): 2.553982
• Log P: 3.463006
• 摩尔折射率: 120.2778 cm^3
• 极化性: 38.467823 Å^3
• 极化表面积: 68.19 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: 0
• Log P: 3.37
• LOG S: -3.63
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 3