N-benzyl-3-methyl-N-(1,3-thiazol-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 583269
• 分子式: C17H16N2O2S
• 平均质量: 312.38614
• 单一同位素质量: 312.09324876
• SMILES: C(=O)(c1c(cco1)C)N(Cc1nccs1)Cc1ccccc1
• Canonical SMILES: Cc1ccoc1C(=O)N(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C17H16N2O2S/c1-13-7-9-21-16(13)17(20)19(12-15-18-8-10-22-15)11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
• InChIKey: YRYOINWHMRQMHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-methyl-N-(1,3-thiazol-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-benzyl-3-methyl-N-(1,3-thiazol-2-ylmethyl)furan-2-carboxamide
• 别名: N-benzyl-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0256183
• LogD (pH = 7.4): 3.0258093
• Log P: 3.0258117
• 摩尔折射率: 86.1225 cm^3
• 极化性: 32.451565 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.68
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5