N-(furan-3-ylmethyl)-5-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 789498
• 分子式: C19H21N3O2S2
• 平均质量: 387.51894
• 单一同位素质量: 387.10751893
• SMILES: s1c(C2N(Cc3sc(nc3)C)CCC2)ccc1C(=O)NCc1cocc1
• Canonical SMILES: Cc1ncc(s1)CN1CCCC1c1ccc(s1)C(=O)NCc1cocc1
• InChI: InChI=1S/C19H21N3O2S2/c1-13-20-10-15(25-13)11-22-7-2-3-16(22)17-4-5-18(26-17)19(23)21-9-14-6-8-24-12-14/h4-6,8,10,12,16H,2-3,7,9,11H2,1H3,(H,21,23)
• InChIKey: BBDGNIULVDQNQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-5-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-5-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-(3-furylmethyl)-5-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.816198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99752617
• LogD (pH = 7.4): 2.6408179
• Log P: 3.0033329
• 摩尔折射率: 103.6328 cm^3
• 极化性: 39.3042 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 2.91
• LOG S: -4.51
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6