3-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 471933
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(C(=O)NCCN2CC(CC2)c2ccccc2)c(cco1)C
• Canonical SMILES: O=C(c1occc1C)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C18H22N2O2/c1-14-8-12-22-17(14)18(21)19-9-11-20-10-7-16(13-20)15-5-3-2-4-6-15/h2-6,8,12,16H,7,9-11,13H2,1H3,(H,19,21)
• InChIKey: UNRSXLKILRRVAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 3-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]furan-2-carboxamide
• 别名: 3-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.543258
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.027621254
• LogD (pH = 7.4): 1.7449937
• Log P: 2.544449
• 摩尔折射率: 87.5919 cm^3
• 极化性: 33.157448 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: 2.23
• LOG S: -3.28
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5