2-amino-4-ethyl-N-[1-(furan-2-carbonyl)piperidin-3-yl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 433318
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: c1(c(nc(s1)N)CC)C(=O)NC1CN(C(=O)c2occc2)CCC1
• Canonical SMILES: CCc1nc(sc1C(=O)NC1CCCN(C1)C(=O)c1ccco1)N
• InChI: InChI=1S/C16H20N4O3S/c1-2-11-13(24-16(17)19-11)14(21)18-10-5-3-7-20(9-10)15(22)12-6-4-8-23-12/h4,6,8,10H,2-3,5,7,9H2,1H3,(H2,17,19)(H,18,21)
• InChIKey: FJMOQKPHQKTFIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-ethyl-N-[1-(furan-2-carbonyl)piperidin-3-yl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-4-ethyl-N-[1-(furan-2-carbonyl)piperidin-3-yl]-1,3-thiazole-5-carboxamide
• 别名: 2-amino-4-ethyl-N-[1-(2-furoyl)piperidin-3-yl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.452869
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1494493
• LogD (pH = 7.4): 1.1515224
• Log P: 1.151549
• 摩尔折射率: 90.9806 cm^3
• 极化性: 33.596317 Å^3
• 极化表面积: 101.46 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: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.37
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4