3-(4-chlorophenyl)-5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 578458
• 分子式: C22H19ClN2O2
• 平均质量: 378.85146
• 单一同位素质量: 378.11350554
• SMILES: c12c(noc2CCN(C(=O)[C@H]2[C@@H](C2)c2ccccc2)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C22H19ClN2O2/c23-16-8-6-15(7-9-16)21-19-13-25(11-10-20(19)27-24-21)22(26)18-12-17(18)14-4-2-1-3-5-14/h1-9,17-18H,10-13H2/t17-,18+/m0/s1
• InChIKey: OABYTIQETUETKC-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(4-chlorophenyl)-5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(4-chlorophenyl)-5-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.07501
• LogD (pH = 7.4): 4.0750103
• Log P: 4.0750103
• 摩尔折射率: 105.2232 cm^3
• 极化性: 41.356174 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -5.74
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3