2-(ethylamino)-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 416224
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: c1(C(=O)N(Cc2occc2)C(CO)CC)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N(C(CO)CC)Cc1ccco1)C
• InChI: InChI=1S/C16H23N3O3S/c1-4-12(10-20)19(9-13-7-6-8-22-13)15(21)14-11(3)18-16(23-14)17-5-2/h6-8,12,20H,4-5,9-10H2,1-3H3,(H,17,18)
• InChIKey: YMFADULHRRUBMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
• 别名: 2-(ethylamino)-N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.895333
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7412138
• LogD (pH = 7.4): 1.7413896
• Log P: 1.7413919
• 摩尔折射率: 91.1681 cm^3
• 极化性: 33.883762 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.95
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 8