3-fluoro-2-methoxy-N-{[1-(oxan-4-yl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 742233
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: c1(C(=O)NCC2CN(C3CCOCC3)CC2)c(c(F)ccc1)OC
• Canonical SMILES: COc1c(F)cccc1C(=O)NCC1CCN(C1)C1CCOCC1
• InChI: InChI=1S/C18H25FN2O3/c1-23-17-15(3-2-4-16(17)19)18(22)20-11-13-5-8-21(12-13)14-6-9-24-10-7-14/h2-4,13-14H,5-12H2,1H3,(H,20,22)
• InChIKey: IJBMJOMHRMQKFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-2-methoxy-N-{[1-(oxan-4-yl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-fluoro-2-methoxy-N-{[1-(oxan-4-yl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-fluoro-2-methoxy-N-{[1-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.569531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3581557
• LogD (pH = 7.4): -1.2837564
• Log P: 1.0781739
• 摩尔折射率: 90.7575 cm^3
• 极化性: 34.55374 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.39
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5