N-(3-hydroxy-3-phenylpropyl)-N-methyl-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 537207
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(C(=O)N(CCC(c2ccccc2)O)C)oc(cc1)CN1CCCC1
• Canonical SMILES: OC(c1ccccc1)CCN(C(=O)c1ccc(o1)CN1CCCC1)C
• InChI: InChI=1S/C20H26N2O3/c1-21(14-11-18(23)16-7-3-2-4-8-16)20(24)19-10-9-17(25-19)15-22-12-5-6-13-22/h2-4,7-10,18,23H,5-6,11-15H2,1H3
• InChIKey: NCSKUKPHRJOHOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.442644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.61722153
• LogD (pH = 7.4): 1.1327547
• Log P: 1.7527782
• 摩尔折射率: 98.7224 cm^3
• 极化性: 37.608974 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.16
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 7