3-[4-(1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-yl)pyridin-2-yl]phenol

• ChemBase编号: 764265
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c(cc(o1)CN1CC(c2cc(c3cc(O)ccc3)ncc2)CC1)C(C)C
• Canonical SMILES: Oc1cccc(c1)c1nccc(c1)C1CCN(C1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C22H25N3O2/c1-15(2)21-12-20(27-24-21)14-25-9-7-18(13-25)16-6-8-23-22(11-16)17-4-3-5-19(26)10-17/h3-6,8,10-12,15,18,26H,7,9,13-14H2,1-2H3
• InChIKey: WBYNRZBJVMMNSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-yl)pyridin-2-yl]phenol
• IUPAC传统名: 3-(4-{1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenol
• 别名: 3-(4-{1-[(3-isopropylisoxazol-5-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.663528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0222925
• LogD (pH = 7.4): 2.7819126
• Log P: 3.7600627
• 摩尔折射率: 106.4089 cm^3
• 极化性: 41.943592 Å^3
• 极化表面积: 62.39 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: 3.47
• LOG S: -3.23
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5