5-[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-[(2R)-oxolane-2-carbonyl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 489976
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(nc(on1)COCC)c1c2c(CN(C(=O)[C@@H]3OCCC3)CC2)cnc1C
• Canonical SMILES: CCOCc1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)[C@H]1CCCO1
• InChI: InChI=1S/C19H24N4O4/c1-3-25-11-16-21-18(22-27-16)17-12(2)20-9-13-10-23(7-6-14(13)17)19(24)15-5-4-8-26-15/h9,15H,3-8,10-11H2,1-2H3/t15-/m1/s1
• InChIKey: ULLIGQKPARODEO-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-[(2R)-oxolane-2-carbonyl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 5-[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 5-[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-[(2R)-tetrahydro-2-furanylcarbonyl]-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 19.905468
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0179492
• LogD (pH = 7.4): 1.041012
• Log P: 1.0413147
• 摩尔折射率: 110.0257 cm^3
• 极化性: 38.02271 Å^3
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.32
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 5