N,N-dimethyl-5-({[(3-propyl-1,2-oxazol-5-yl)methyl]carbamoyl}amino)-1-benzothiophene-2-carboxamide

• ChemBase编号: 471924
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(sc2c(c1)cc(NC(=O)NCc1onc(c1)CCC)cc2)C(=O)N(C)C
• Canonical SMILES: CCCc1noc(c1)CNC(=O)Nc1ccc2c(c1)cc(s2)C(=O)N(C)C
• InChI: InChI=1S/C19H22N4O3S/c1-4-5-14-10-15(26-22-14)11-20-19(25)21-13-6-7-16-12(8-13)9-17(27-16)18(24)23(2)3/h6-10H,4-5,11H2,1-3H3,(H2,20,21,25)
• InChIKey: OFIZJSHYKLQXEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({[(3-propyl-1,2-oxazol-5-yl)methyl]carbamoyl}amino)-1-benzothiophene-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-({[(3-propyl-1,2-oxazol-5-yl)methyl]carbamoyl}amino)-1-benzothiophene-2-carboxamide
• 别名: N,N-dimethyl-5-[({[(3-propylisoxazol-5-yl)methyl]amino}carbonyl)amino]-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.326923
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6930346
• LogD (pH = 7.4): 2.693037
• Log P: 2.6930377
• 摩尔折射率: 106.2419 cm^3
• 极化性: 40.08312 Å^3
• 极化表面积: 87.47 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: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.21
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6