N-[(3-hydroxypyrrolidin-3-yl)methyl]-5-(4-methoxyphenyl)furan-2-carboxamide

• ChemBase编号: 562616
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: o1c(C(=O)NCC2(CCNC2)O)ccc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)NCC1(O)CCNC1
• InChI: InChI=1S/C17H20N2O4/c1-22-13-4-2-12(3-5-13)14-6-7-15(23-14)16(20)19-11-17(21)8-9-18-10-17/h2-7,18,21H,8-11H2,1H3,(H,19,20)
• InChIKey: PMOKWCSUTCACKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-5-(4-methoxyphenyl)furan-2-carboxamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-5-(4-methoxyphenyl)furan-2-carboxamide
• 别名: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-5-(4-methoxyphenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.894067
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8985019
• LogD (pH = 7.4): -2.4915495
• Log P: 0.33482918
• 摩尔折射率: 85.3738 cm^3
• 极化性: 34.1251 Å^3
• 极化表面积: 83.73 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: 5
• 质子供体: 3
• Log P: 0.83
• LOG S: -2.22
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 5