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

• ChemBase编号: 404598
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(nc(on1)COC(C)C)c1c2c(CN(C(=O)NCCC)CC2)cnc1C
• Canonical SMILES: CCCNC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)COC(C)C)C
• InChI: InChI=1S/C19H27N5O3/c1-5-7-20-19(25)24-8-6-15-14(10-24)9-21-13(4)17(15)18-22-16(27-23-18)11-26-12(2)3/h9,12H,5-8,10-11H2,1-4H3,(H,20,25)
• InChIKey: TWPAMRHCKWQFOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[(propan-2-yloxy)methyl]-1,2,4-oxadiazol-3-yl}-N-propyl-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: 5-[5-(isopropoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-N-propyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: 5-[5-(isopropoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-N-propyl-3,4-dihydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.599066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9163324
• LogD (pH = 7.4): 1.9393795
• Log P: 1.9396819
• 摩尔折射率: 113.5508 cm^3
• 极化性: 39.1709 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.12
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6