N-[3-(3,5-dimethylphenoxy)propyl]-3,5-difluoro-N-methylpyridine-2-carboxamide

• ChemBase编号: 769428
• 分子式: C18H20F2N2O2
• 平均质量: 334.3604064
• 单一同位素质量: 334.14928433
• SMILES: c1(C(=O)N(CCCOc2cc(cc(c2)C)C)C)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N(CCCOc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C18H20F2N2O2/c1-12-7-13(2)9-15(8-12)24-6-4-5-22(3)18(23)17-16(20)10-14(19)11-21-17/h7-11H,4-6H2,1-3H3
• InChIKey: LZHIGKDVPNQQJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethylphenoxy)propyl]-3,5-difluoro-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylphenoxy)propyl]-3,5-difluoro-N-methylpyridine-2-carboxamide
• 别名: N-[3-(3,5-dimethylphenoxy)propyl]-3,5-difluoro-N-methylpyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.455672
• LogD (pH = 7.4): 3.455672
• Log P: 3.455672
• 摩尔折射率: 88.3337 cm^3
• 极化性: 32.825443 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.56
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6