N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-(4-methoxyphenyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 373926
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(oc(cc1)c1ccc(cc1)OC)C(=O)N(CC1(CN(CC1)C)C)C
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N(CC1(C)CCN(C1)C)C
• InChI: InChI=1S/C20H26N2O3/c1-20(11-12-21(2)13-20)14-22(3)19(23)18-10-9-17(25-18)15-5-7-16(24-4)8-6-15/h5-10H,11-14H2,1-4H3
• InChIKey: PTSHAQFSIHGUPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-(4-methoxyphenyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-(4-methoxyphenyl)-N-methylfuran-2-carboxamide
• 别名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-(4-methoxyphenyl)-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7577101
• LogD (pH = 7.4): 0.9239927
• Log P: 2.3177867
• 摩尔折射率: 98.7098 cm^3
• 极化性: 39.034363 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.34
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5