[3-({1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 494473
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1(C(=O)N2CC(Cc3cc(CO)ccc3)CC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C22H28N2O4/c25-15-19-3-1-2-17(11-19)10-18-4-5-24(13-18)22(26)20-12-21(28-16-20)14-23-6-8-27-9-7-23/h1-3,11-12,16,18,25H,4-10,13-15H2
• InChIKey: VKMAFYKBBPIUJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [3-({1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [3-({1-[5-(morpholin-4-ylmethyl)-3-furoyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3061656
• LogD (pH = 7.4): 1.6299944
• Log P: 1.6361743
• 摩尔折射率: 108.4624 cm^3
• 极化性: 41.259415 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: 0.48
• LOG S: -2.41
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6