2-methyl-N-(4-{methyl[1-(1,3-thiazol-2-yl)ethyl]carbamoyl}phenyl)furan-3-carboxamide

• ChemBase编号: 554693
• 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)N(C(c3nccs3)C)C)cc2)c(occ1)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)NC(=O)c1ccoc1C)C(c1nccs1)C
• InChI: InChI=1S/C19H19N3O3S/c1-12(18-20-9-11-26-18)22(3)19(24)14-4-6-15(7-5-14)21-17(23)16-8-10-25-13(16)2/h4-12H,1-3H3,(H,21,23)
• InChIKey: VQWAXABLHNHQOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.212072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7279592
• LogD (pH = 7.4): 2.728118
• Log P: 2.7281265
• 摩尔折射率: 101.7683 cm^3
• 极化性: 37.34192 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 1.76
• LOG S: -3.4
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5