2-(4-methylphenoxymethyl)-N-[(1-methylpyrrolidin-3-yl)methyl]furan-3-carboxamide

• ChemBase编号: 772148
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(C(=O)NCC2CN(CC2)C)c(occ1)COc1ccc(cc1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1ccoc1COc1ccc(cc1)C
• InChI: InChI=1S/C19H24N2O3/c1-14-3-5-16(6-4-14)24-13-18-17(8-10-23-18)19(22)20-11-15-7-9-21(2)12-15/h3-6,8,10,15H,7,9,11-13H2,1-2H3,(H,20,22)
• InChIKey: LGHQQVHXRRYOGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenoxymethyl)-N-[(1-methylpyrrolidin-3-yl)methyl]furan-3-carboxamide
• IUPAC传统名: 2-(4-methylphenoxymethyl)-N-[(1-methylpyrrolidin-3-yl)methyl]furan-3-carboxamide
• 别名: 2-[(4-methylphenoxy)methyl]-N-[(1-methylpyrrolidin-3-yl)methyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 13.862164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.90627074
• LogD (pH = 7.4): 0.70672
• Log P: 2.272427
• 摩尔折射率: 94.1103 cm^3
• 极化性: 35.74881 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.89
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6