N-(furan-2-ylmethyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 725620
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(C(=O)N(Cc2occc2)Cc2ncccc2)nc(sc1C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(=O)N(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C17H17N3O2S/c1-12-16(19-13(2)23-12)17(21)20(11-15-7-5-9-22-15)10-14-6-3-4-8-18-14/h3-9H,10-11H2,1-2H3
• InChIKey: SSBYGHMCAUYZFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-(2-furylmethyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4401278
• LogD (pH = 7.4): 2.457572
• Log P: 2.4577992
• 摩尔折射率: 88.2002 cm^3
• 极化性: 33.334908 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -1.1
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5