N-{4-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}acetamide

• ChemBase编号: 732218
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: c1(c(cc(CN2CCCC2)cc1)F)Oc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)Oc1ccc(cc1F)CN1CCCC1
• InChI: InChI=1S/C19H21FN2O2/c1-14(23)21-16-5-7-17(8-6-16)24-19-9-4-15(12-18(19)20)13-22-10-2-3-11-22/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,23)
• InChIKey: DRWNWJOGPJFHCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}acetamide
• IUPAC传统名: N-{4-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}acetamide
• 别名: N-{4-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.799323
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.61380446
• LogD (pH = 7.4): 2.3870397
• Log P: 3.2011395
• 摩尔折射率: 93.4619 cm^3
• 极化性: 35.18675 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.26
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5