5-[1-(furan-2-ylmethyl)pyrrolidin-2-yl]-N-(1H-imidazol-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 701189
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: s1c(C2N(Cc3occc3)CCC2)ccc1C(=O)NCc1ncc[nH]1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1ccco1)NCc1[nH]ccn1
• InChI: InChI=1S/C18H20N4O2S/c23-18(21-11-17-19-7-8-20-17)16-6-5-15(25-16)14-4-1-9-22(14)12-13-3-2-10-24-13/h2-3,5-8,10,14H,1,4,9,11-12H2,(H,19,20)(H,21,23)
• InChIKey: MVUZQLYQFMNJET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(furan-2-ylmethyl)pyrrolidin-2-yl]-N-(1H-imidazol-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(furan-2-ylmethyl)pyrrolidin-2-yl]-N-(1H-imidazol-2-ylmethyl)thiophene-2-carboxamide
• 别名: 5-[1-(2-furylmethyl)-2-pyrrolidinyl]-N-(1H-imidazol-2-ylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.589398
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.76605237
• LogD (pH = 7.4): 1.520056
• Log P: 1.9637336
• 摩尔折射率: 96.3589 cm^3
• 极化性: 36.569874 Å^3
• 极化表面积: 74.16 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: 2
• Log P: 1.9
• LOG S: -3.42
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6