{3-[(1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol

• ChemBase编号: 675131
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c12c(onc2C)nc(cc1C(=O)N1CC(Cc2cc(CO)ccc2)CC1)C
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C21H23N3O3/c1-13-8-18(19-14(2)23-27-20(19)22-13)21(26)24-7-6-16(11-24)9-15-4-3-5-17(10-15)12-25/h3-5,8,10,16,25H,6-7,9,11-12H2,1-2H3
• InChIKey: PMXLZLKUHSXEMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC传统名: {3-[(1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• 别名: [3-({1-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]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): 1.6489829
• LogD (pH = 7.4): 1.6489847
• Log P: 1.6489847
• 摩尔折射率: 103.2027 cm^3
• 极化性: 39.170628 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.65
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4