N-(4-{[(dimethyl-1,3-thiazol-5-yl)methyl]carbamoyl}phenyl)-2-methylfuran-3-carboxamide

• ChemBase编号: 517001
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(C(=O)Nc2ccc(C(=O)NCc3sc(nc3C)C)cc2)c(occ1)C
• Canonical SMILES: Cc1sc(c(n1)C)CNC(=O)c1ccc(cc1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C19H19N3O3S/c1-11-17(26-13(3)21-11)10-20-18(23)14-4-6-15(7-5-14)22-19(24)16-8-9-25-12(16)2/h4-9H,10H2,1-3H3,(H,20,23)(H,22,24)
• InChIKey: JUMPSVGPDHWCKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(dimethyl-1,3-thiazol-5-yl)methyl]carbamoyl}phenyl)-2-methylfuran-3-carboxamide
• IUPAC传统名: N-(4-{[(dimethyl-1,3-thiazol-5-yl)methyl]carbamoyl}phenyl)-2-methylfuran-3-carboxamide
• 别名: N-[4-({[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]amino}carbonyl)phenyl]-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.218262
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2477803
• LogD (pH = 7.4): 2.2493675
• Log P: 2.249394
• 摩尔折射率: 101.867 cm^3
• 极化性: 37.1812 Å^3
• 极化表面积: 84.23 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: 2
• Log P: 2.26
• LOG S: -3.82
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5