[5-({3-[2-(1-benzofuran-2-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)furan-2-yl]methanol

• ChemBase编号: 374447
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: c1(oc2c(c1)cccc2)c1cc(C2CN(Cc3oc(cc3)CO)CC2)ccn1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(C1)c1ccnc(c1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C23H22N2O3/c26-15-20-6-5-19(27-20)14-25-10-8-18(13-25)16-7-9-24-21(11-16)23-12-17-3-1-2-4-22(17)28-23/h1-7,9,11-12,18,26H,8,10,13-15H2
• InChIKey: VYJJYBNKAXWMSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({3-[2-(1-benzofuran-2-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({3-[2-(1-benzofuran-2-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)furan-2-yl]methanol
• 别名: [5-({3-[2-(1-benzofuran-2-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.726017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18803157
• LogD (pH = 7.4): 1.4718145
• Log P: 2.9266427
• 摩尔折射率: 107.1185 cm^3
• 极化性: 43.645798 Å^3
• 极化表面积: 62.64 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: 1
• Log P: 3.68
• LOG S: -4.06
• 极化表面积: 62.64 Å^2
• 可自由旋转的化学键: 5