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

• ChemBase编号: 337632
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: c1(nc(on1)c1ccc(cc1)F)c1c2c(CN(C(=O)CC3CC3)CC2)cnc1C
• Canonical SMILES: Fc1ccc(cc1)c1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)CC1CC1
• InChI: InChI=1S/C22H21FN4O2/c1-13-20(21-25-22(29-26-21)15-4-6-17(23)7-5-15)18-8-9-27(12-16(18)11-24-13)19(28)10-14-2-3-14/h4-7,11,14H,2-3,8-10,12H2,1H3
• InChIKey: KJWBASFYJLANFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-1-{5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}ethan-1-one
• IUPAC传统名: 2-cyclopropyl-1-{5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl}ethanone
• 别名: 2-(cyclopropylacetyl)-5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

Provided by Chembridge

• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.85

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4745526
• LogD (pH = 7.4): 3.4975986
• Log P: 3.497901
• 摩尔折射率: 127.9356 cm^3
• 极化性: 41.00495 Å^3
• 极化表面积: 72.12 Å^2