N,N-diethyl-5-{1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 698928
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: N1(C(=O)Cc2onc(c2)C)C(c2sc(C(=O)N(CC)CC)cc2)CCC1
• Canonical SMILES: CCN(C(=O)c1ccc(s1)C1CCCN1C(=O)Cc1onc(c1)C)CC
• InChI: InChI=1S/C19H25N3O3S/c1-4-21(5-2)19(24)17-9-8-16(26-17)15-7-6-10-22(15)18(23)12-14-11-13(3)20-25-14/h8-9,11,15H,4-7,10,12H2,1-3H3
• InChIKey: DJSLNGMDDHNAJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9142823
• LogD (pH = 7.4): 1.9142871
• Log P: 1.9142871
• 摩尔折射率: 101.759 cm^3
• 极化性: 38.12137 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 2.5
• LOG S: -4.07
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6