N-(furan-2-ylmethyl)-5-(1-{2-[methyl(propan-2-yl)amino]acetyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 650651
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: N1(C(=O)CN(C(C)C)C)C(c2sc(C(=O)NCc3occc3)cc2)CCC1
• Canonical SMILES: CN(C(C)C)CC(=O)N1CCCC1c1ccc(s1)C(=O)NCc1ccco1
• InChI: InChI=1S/C20H27N3O3S/c1-14(2)22(3)13-19(24)23-10-4-7-16(23)17-8-9-18(27-17)20(25)21-12-15-6-5-11-26-15/h5-6,8-9,11,14,16H,4,7,10,12-13H2,1-3H3,(H,21,25)
• InChIKey: OQMSDDIAWPGNPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-5-(1-{2-[methyl(propan-2-yl)amino]acetyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-5-(1-{2-[isopropyl(methyl)amino]acetyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-(2-furylmethyl)-5-[1-(N-isopropyl-N-methylglycyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.720829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34130988
• LogD (pH = 7.4): 1.4278188
• Log P: 2.1763399
• 摩尔折射率: 106.3321 cm^3
• 极化性: 40.579437 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.94
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7