2-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-methylpyridine-3-carboxamide

• ChemBase编号: 542266
• 分子式: C18H19F2N3O2
• 平均质量: 347.3591664
• 单一同位素质量: 347.1445333
• SMILES: c1(c(C(=O)N)ccc(n1)C)Oc1cc(c(c(c1)F)CN1CCCC1)F
• Canonical SMILES: Cc1ccc(c(n1)Oc1cc(F)c(c(c1)F)CN1CCCC1)C(=O)N
• InChI: InChI=1S/C18H19F2N3O2/c1-11-4-5-13(17(21)24)18(22-11)25-12-8-15(19)14(16(20)9-12)10-23-6-2-3-7-23/h4-5,8-9H,2-3,6-7,10H2,1H3,(H2,21,24)
• InChIKey: XSBDCOYGTXSMRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-methylpyridine-3-carboxamide
• 别名: 2-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 12.791555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90688866
• LogD (pH = 7.4): 2.304372
• Log P: 2.4649267
• 摩尔折射率: 90.6418 cm^3
• 极化性: 33.7625 Å^3
• 极化表面积: 68.45 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: 2.21
• LOG S: -3.62
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5