N-[1-(2,5-difluorophenyl)cyclopropyl]-6-(methoxymethyl)pyridine-2-carboxamide

• ChemBase编号: 736771
• 分子式: C17H16F2N2O2
• 平均质量: 318.3179464
• 单一同位素质量: 318.1179842
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)c2nc(COC)ccc2)CC1
• Canonical SMILES: COCc1cccc(n1)C(=O)NC1(CC1)c1cc(F)ccc1F
• InChI: InChI=1S/C17H16F2N2O2/c1-23-10-12-3-2-4-15(20-12)16(22)21-17(7-8-17)13-9-11(18)5-6-14(13)19/h2-6,9H,7-8,10H2,1H3,(H,21,22)
• InChIKey: KKBSVOQQIZQKKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-6-(methoxymethyl)pyridine-2-carboxamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-6-(methoxymethyl)pyridine-2-carboxamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-6-(methoxymethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.463133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5721977
• LogD (pH = 7.4): 2.5721657
• Log P: 2.5721989
• 摩尔折射率: 80.6953 cm^3
• 极化性: 30.437027 Å^3
• 极化表面积: 51.22 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: 1.67
• LOG S: -2.95
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5