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

• ChemBase编号: 828946
• 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(occ1)C
• Canonical SMILES: COc1ccc(cc1O)CN1CCC(C1)CNC(=O)c1ccoc1C
• InChI: InChI=1S/C19H24N2O4/c1-13-16(6-8-25-13)19(23)20-10-15-5-7-21(12-15)11-14-3-4-18(24-2)17(22)9-14/h3-4,6,8-9,15,22H,5,7,10-12H2,1-2H3,(H,20,23)
• InChIKey: KRTAJKNBDGRKKV-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)-2-methylfuran-3-carboxamide
• IUPAC传统名: N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2-methylfuran-3-carboxamide
• 别名: N-{[1-(3-hydroxy-4-methoxybenzyl)pyrrolidin-3-yl]methyl}-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 9.8616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7666528
• LogD (pH = 7.4): 0.9990794
• Log P: 1.6303613
• 摩尔折射率: 96.3222 cm^3
• 极化性: 36.3729 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: 1.52
• LOG S: -3.01
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6