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

• ChemBase编号: 531046
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(nc(c2cocc2)on1)c1c2c(CN(C(=O)NC3CCCC3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)c1cocc1)C)NC1CCCC1
• InChI: InChI=1S/C21H23N5O3/c1-13-18(19-24-20(29-25-19)14-7-9-28-12-14)17-6-8-26(11-15(17)10-22-13)21(27)23-16-4-2-3-5-16/h7,9-10,12,16H,2-6,8,11H2,1H3,(H,23,27)
• InChIKey: OUAXEVATRSQGBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: N-cyclopentyl-5-[5-(furan-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: N-cyclopentyl-5-[5-(3-furyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.9413185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8422287
• LogD (pH = 7.4): 2.8652484
• Log P: 2.8655505
• 摩尔折射率: 128.2449 cm^3
• 极化性: 41.21614 Å^3
• 极化表面积: 97.29 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: 2.63
• LOG S: -4.32
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 3