3-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-(propan-2-yl)pyrrolidine

• ChemBase编号: 561648
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: c12c(noc2CCN(C(=O)C2CN(CC2)C(C)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)C1CCN(C1)C(C)C
• InChI: InChI=1S/C20H23F2N3O2/c1-12(2)24-7-5-14(10-24)20(26)25-8-6-18-15(11-25)19(23-27-18)13-3-4-16(21)17(22)9-13/h3-4,9,12,14H,5-8,10-11H2,1-2H3
• InChIKey: YJEDTULWSOWMMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-(propan-2-yl)pyrrolidine
• IUPAC传统名: 3-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-isopropylpyrrolidine
• 别名: 3-(3,4-difluorophenyl)-5-[(1-isopropylpyrrolidin-3-yl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.87009954
• LogD (pH = 7.4): 0.37584898
• Log P: 2.5270977
• 摩尔折射率: 98.9471 cm^3
• 极化性: 38.136032 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.67
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3