N-[1-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 410685
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(oc(cc1)CN1CC(NC(=O)C)CC1)Sc1ccc(cc1)C
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1ccc(o1)Sc1ccc(cc1)C
• InChI: InChI=1S/C18H22N2O2S/c1-13-3-6-17(7-4-13)23-18-8-5-16(22-18)12-20-10-9-15(11-20)19-14(2)21/h3-8,15H,9-12H2,1-2H3,(H,19,21)
• InChIKey: KDHSOOUSENLFBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.832201
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.99088824
• LogD (pH = 7.4): 2.5059607
• Log P: 2.7364159
• 摩尔折射率: 93.9304 cm^3
• 极化性: 36.492325 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.99
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5