N-(furan-2-ylmethyl)-2-(methylamino)-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 824616
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: c1(C(=O)N(C(C(C)C)C)Cc2occc2)nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)C(=O)N(C(C(C)C)C)Cc1ccco1
• InChI: InChI=1S/C15H21N3O2S/c1-10(2)11(3)18(8-12-6-5-7-20-12)14(19)13-9-21-15(16-4)17-13/h5-7,9-11H,8H2,1-4H3,(H,16,17)
• InChIKey: WVHXGOQMQVSKMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-(methylamino)-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-(methylamino)-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-2-(methylamino)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.206532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9184997
• LogD (pH = 7.4): 2.9185073
• Log P: 2.9185073
• 摩尔折射率: 84.5998 cm^3
• 极化性: 31.46939 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.04
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6