3-(5-methylfuran-2-yl)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}benzamide

• ChemBase编号: 497282
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(oc(cc1)C)c1cc(C(=O)NCC[C@H]2NCCC2)ccc1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)NCC[C@@H]1CCCN1
• InChI: InChI=1S/C18H22N2O2/c1-13-7-8-17(22-13)14-4-2-5-15(12-14)18(21)20-11-9-16-6-3-10-19-16/h2,4-5,7-8,12,16,19H,3,6,9-11H2,1H3,(H,20,21)/t16-/m0/s1
• InChIKey: PHKMECWQQCNJOH-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}benzamide
• IUPAC传统名: 3-(5-methylfuran-2-yl)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}benzamide
• 别名: 3-(5-methyl-2-furyl)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.892557
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.1249719
• LogD (pH = 7.4): -1.0314054
• Log P: 2.1157165
• 摩尔折射率: 87.5109 cm^3
• 极化性: 34.60097 Å^3
• 极化表面积: 54.27 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: 2
• Log P: 2.79
• LOG S: -3.76
• 极化表面积: 54.27 Å^2
• 可自由旋转的化学键: 5