N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-methyl-5-(propan-2-yl)furan-3-carboxamide

• ChemBase编号: 646442
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: c1(cc(oc1C)C(C)C)C(=O)NCCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCNC(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C13H18N4O2S/c1-7(2)10-6-9(8(3)19-10)12(18)15-5-4-11-16-17-13(14)20-11/h6-7H,4-5H2,1-3H3,(H2,14,17)(H,15,18)
• InChIKey: NBNMHICGOVLMDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-methyl-5-(propan-2-yl)furan-3-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-5-isopropyl-2-methylfuran-3-carboxamide
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-5-isopropyl-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.027298
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1394441
• LogD (pH = 7.4): 1.1394478
• Log P: 1.139448
• 摩尔折射率: 79.9854 cm^3
• 极化性: 28.665735 Å^3
• 极化表面积: 94.04 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: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.01
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 5