N-[(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 515121
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(oc(cc1)C)c1cc(CN2CC(CNC(=O)C)CC2)ccc1
• Canonical SMILES: CC(=O)NCC1CCN(C1)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C19H24N2O2/c1-14-6-7-19(23-14)18-5-3-4-16(10-18)12-21-9-8-17(13-21)11-20-15(2)22/h3-7,10,17H,8-9,11-13H2,1-2H3,(H,20,22)
• InChIKey: UELPZGNJGPUYRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide
• 别名: N-({1-[3-(5-methyl-2-furyl)benzyl]pyrrolidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.861266
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2363985
• LogD (pH = 7.4): 0.40213746
• Log P: 1.9092891
• 摩尔折射率: 92.2213 cm^3
• 极化性: 36.665474 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: 2.34
• LOG S: -3.48
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5