N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-3-methylfuran-2-carboxamide

• ChemBase编号: 855197
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(C(=O)NCC2CN(Cc3cc(c(cc3)OC)O)CC2)c(cco1)C
• Canonical SMILES: COc1ccc(cc1O)CN1CCC(C1)CNC(=O)c1occc1C
• InChI: InChI=1S/C19H24N2O4/c1-13-6-8-25-18(13)19(23)20-10-15-5-7-21(12-15)11-14-3-4-17(24-2)16(22)9-14/h3-4,6,8-9,15,22H,5,7,10-12H2,1-2H3,(H,20,23)
• InChIKey: JODJQORHXNXSHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-3-methylfuran-2-carboxamide
• IUPAC传统名: N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-3-methylfuran-2-carboxamide
• 别名: N-{[1-(3-hydroxy-4-methoxybenzyl)pyrrolidin-3-yl]methyl}-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 9.861024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5089267
• LogD (pH = 7.4): 1.2544171
• Log P: 1.8669162
• 摩尔折射率: 96.0912 cm^3
• 极化性: 36.373753 Å^3
• 极化表面积: 74.94 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: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.92
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6