N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 727315
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCC(c1oc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(o1)C)CNC(=O)c1sc(nc1C)C(C)C)C
• InChI: InChI=1S/C17H25N3O2S/c1-10(2)17-19-12(4)15(23-17)16(21)18-9-13(20(5)6)14-8-7-11(3)22-14/h7-8,10,13H,9H2,1-6H3,(H,18,21)
• InChIKey: ZTKLDIHBTMQUFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.86

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.845551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33851135
• LogD (pH = 7.4): 2.003484
• Log P: 2.399444
• 摩尔折射率: 93.1017 cm^3
• 极化性: 35.290398 Å^3
• 极化表面积: 58.37 Å^2