N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-2-phenylfuran-3-carboxamide

• ChemBase编号: 572023
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(C(=O)N(C2CN(CC2)C)C)c(oc(c1)C)c1ccccc1
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1cc(oc1c1ccccc1)C)C
• InChI: InChI=1S/C18H22N2O2/c1-13-11-16(17(22-13)14-7-5-4-6-8-14)18(21)20(3)15-9-10-19(2)12-15/h4-8,11,15H,9-10,12H2,1-3H3
• InChIKey: QWQNMZBRJMDRTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-2-phenylfuran-3-carboxamide
• IUPAC传统名: N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-2-phenylfuran-3-carboxamide
• 别名: N,5-dimethyl-N-(1-methylpyrrolidin-3-yl)-2-phenyl-3-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.5183434
• LogD (pH = 7.4): 1.2555517
• Log P: 2.145118
• 摩尔折射率: 88.1923 cm^3
• 极化性: 34.610207 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.52
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3