6-chloro-3-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-4H-chromen-4-one

• ChemBase编号: 745626
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: n1c(onc1C(C)C)C1N(Cc2c(=O)c3c(oc2)ccc(c3)Cl)CCC1
• Canonical SMILES: Clc1ccc2c(c1)c(=O)c(co2)CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C19H20ClN3O3/c1-11(2)18-21-19(26-22-18)15-4-3-7-23(15)9-12-10-25-16-6-5-13(20)8-14(16)17(12)24/h5-6,8,10-11,15H,3-4,7,9H2,1-2H3
• InChIKey: AMLODTNQGHVSOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-4H-chromen-4-one
• IUPAC传统名: 6-chloro-3-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}chromen-4-one
• 别名: 6-chloro-3-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6569798
• LogD (pH = 7.4): 3.9697776
• Log P: 3.9756598
• 摩尔折射率: 99.6193 cm^3
• 极化性: 37.66944 Å^3
• 极化表面积: 68.46 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: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.37
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4