N,2,5-trimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]furan-3-carboxamide

• ChemBase编号: 344367
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(C(=O)N(CC2CN(c3ccccc3)CC2)C)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N(CC1CCN(C1)c1ccccc1)C)C
• InChI: InChI=1S/C19H24N2O2/c1-14-11-18(15(2)23-14)19(22)20(3)12-16-9-10-21(13-16)17-7-5-4-6-8-17/h4-8,11,16H,9-10,12-13H2,1-3H3
• InChIKey: UWFZPWXHSXCHQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,5-trimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]furan-3-carboxamide
• IUPAC传统名: N,2,5-trimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]furan-3-carboxamide
• 别名: N,2,5-trimethyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-3-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6346078
• LogD (pH = 7.4): 2.7838442
• Log P: 2.7861216
• 摩尔折射率: 93.8104 cm^3
• 极化性: 34.613758 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.01
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4