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

• ChemBase编号: 429131
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCC(c1oc(cc1)C)N(C)C
• Canonical SMILES: Cc1ccc(o1)C(N(C)C)CNC(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H23N3O2S/c1-14-9-10-18(25-14)17(23(2)3)12-21-20(24)16-13-26-19(22-16)11-15-7-5-4-6-8-15/h4-10,13,17H,11-12H2,1-3H3,(H,21,24)
• InChIKey: LXLMDUBJQQRJJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.527114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0514439
• LogD (pH = 7.4): 2.7163544
• Log P: 3.1123025
• 摩尔折射率: 103.8746 cm^3
• 极化性: 39.42111 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.43
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7