N-{2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl}thiophene-2-carboxamide

• ChemBase编号: 619914
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(nc(on1)C(NC(=O)c1sccc1)(C)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C(NC(=O)c1cccs1)(C)C)CCNC2
• InChI: InChI=1S/C19H21N5O2S/c1-11-15(13-6-7-20-9-12(13)10-21-11)16-22-18(26-24-16)19(2,3)23-17(25)14-5-4-8-27-14/h4-5,8,10,20H,6-7,9H2,1-3H3,(H,23,25)
• InChIKey: KTOAOGTXAFFYQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-{2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl}thiophene-2-carboxamide
• 别名: N-{1-methyl-1-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.940285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8243123
• LogD (pH = 7.4): 0.73615634
• Log P: 2.2818706
• 摩尔折射率: 115.0892 cm^3
• 极化性: 39.472538 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.91
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4