N-(5-methyl-1,2-oxazol-3-yl)-5-[1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 740265
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: C(=O)(N1C(c2sc(C(=O)Nc3noc(c3)C)cc2)CCC1)c1n(ccc1)C
• Canonical SMILES: Cc1onc(c1)NC(=O)c1ccc(s1)C1CCCN1C(=O)c1cccn1C
• InChI: InChI=1S/C19H20N4O3S/c1-12-11-17(21-26-12)20-18(24)16-8-7-15(27-16)13-5-4-10-23(13)19(25)14-6-3-9-22(14)2/h3,6-9,11,13H,4-5,10H2,1-2H3,(H,20,21,24)
• InChIKey: MBSTWPWKOAAKGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,2-oxazol-3-yl)-5-[1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-(5-methyl-1,2-oxazol-3-yl)-5-[1-(1-methylpyrrole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-(5-methyl-3-isoxazolyl)-5-{1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.536563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.980569
• LogD (pH = 7.4): 2.9776053
• Log P: 2.980607
• 摩尔折射率: 105.3993 cm^3
• 极化性: 37.97883 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.86
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4