3-[(dimethylamino)methyl]-1-[2-(4-methylphenoxymethyl)furan-3-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 652596
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(C(=O)N2CC(CC2)(CN(C)C)O)c(occ1)COc1ccc(cc1)C
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1ccoc1COc1ccc(cc1)C)C
• InChI: InChI=1S/C20H26N2O4/c1-15-4-6-16(7-5-15)26-12-18-17(8-11-25-18)19(23)22-10-9-20(24,14-22)13-21(2)3/h4-8,11,24H,9-10,12-14H2,1-3H3
• InChIKey: QEPGUXBAGHCQBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[2-(4-methylphenoxymethyl)furan-3-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[2-(4-methylphenoxymethyl)furan-3-carbonyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-{2-[(4-methylphenoxy)methyl]-3-furoyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5837948
• LogD (pH = 7.4): 0.014117179
• Log P: 1.6122212
• 摩尔折射率: 100.2053 cm^3
• 极化性: 38.22098 Å^3
• 极化表面积: 66.15 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: 1
• Log P: 1.22
• LOG S: -2.85
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6