2-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 570166
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: c12c(noc2CCN(C1)C(C(=O)N1CCCC1)C)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)C)N1CCCC1
• InChI: InChI=1S/C19H21F2N3O2/c1-12(19(25)23-7-2-3-8-23)24-9-6-17-14(11-24)18(22-26-17)13-4-5-15(20)16(21)10-13/h4-5,10,12H,2-3,6-9,11H2,1H3
• InChIKey: WFBGUSIETZVKCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 2-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 3-(3,4-difluorophenyl)-5-(1-methyl-2-oxo-2-pyrrolidin-1-ylethyl)-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): 1.013266
• LogD (pH = 7.4): 2.3037722
• Log P: 2.4218102
• 摩尔折射率: 94.2723 cm^3
• 极化性: 36.22928 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: 1.99
• LOG S: -3.53
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3