N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide

• ChemBase编号: 510312
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: C1(C(C1C(=O)NCc1c(Oc2c(cc(cc2)F)F)nccc1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C20H22F2N2O2/c1-19(2)16(20(19,3)4)17(25)24-11-12-6-5-9-23-18(12)26-15-8-7-13(21)10-14(15)22/h5-10,16H,11H2,1-4H3,(H,24,25)
• InChIKey: KUCABMDTPWJOAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• 别名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2,2,3,3-tetramethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.808111
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0342107
• LogD (pH = 7.4): 4.034265
• Log P: 4.0342655
• 摩尔折射率: 94.252 cm^3
• 极化性: 36.170353 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: 3.68
• LOG S: -4.97
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5