N-ethyl-N-methyl-5-{1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 427545
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: c1(sc(C2N(Cc3cc4c(cc3C)OCO4)CCC2)cc1)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)c1ccc(s1)C1CCCN1Cc1cc2OCOc2cc1C)C
• InChI: InChI=1S/C21H26N2O3S/c1-4-22(3)21(24)20-8-7-19(27-20)16-6-5-9-23(16)12-15-11-18-17(10-14(15)2)25-13-26-18/h7-8,10-11,16H,4-6,9,12-13H2,1-3H3
• InChIKey: ASPZTSFEGJBGFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-5-{1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-ethyl-N-methyl-5-{1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-ethyl-N-methyl-5-{1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7027057
• LogD (pH = 7.4): 3.4240205
• Log P: 3.9414563
• 摩尔折射率: 107.527 cm^3
• 极化性: 41.185535 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.15
• LOG S: -4.71
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5