N-ethyl-1-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)pyrrolidine-3-carboxamide

• ChemBase编号: 863801
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(oc(cc1)CN1CC(C(=O)NCC)CC1)Sc1ccc(cc1)C
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1ccc(o1)Sc1ccc(cc1)C
• InChI: InChI=1S/C19H24N2O2S/c1-3-20-19(22)15-10-11-21(12-15)13-16-6-9-18(23-16)24-17-7-4-14(2)5-8-17/h4-9,15H,3,10-13H2,1-2H3,(H,20,22)
• InChIKey: WSRCMTAQULXGHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-({5-[(4-methylphenyl)thio]-2-furyl}methyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.026579
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.64847946
• LogD (pH = 7.4): 2.4220846
• Log P: 3.324342
• 摩尔折射率: 99.0646 cm^3
• 极化性: 38.334526 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.56
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6