N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 648831
• 分子式: C18H16F2N4O2
• 平均质量: 358.3420464
• 单一同位素质量: 358.12413221
• SMILES: c1(C(=O)NCc2c(Oc3c(c(c(cc3)C)F)F)nccc2)c(nc[nH]1)C
• Canonical SMILES: Fc1c(C)ccc(c1F)Oc1ncccc1CNC(=O)c1[nH]cnc1C
• InChI: InChI=1S/C18H16F2N4O2/c1-10-5-6-13(15(20)14(10)19)26-18-12(4-3-7-21-18)8-22-17(25)16-11(2)23-9-24-16/h3-7,9H,8H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: RRMRLZZMSUNMLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-5-methyl-3H-imidazole-4-carboxamide
• 别名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.957755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2455955
• LogD (pH = 7.4): 2.378662
• Log P: 2.380834
• 摩尔折射率: 91.9409 cm^3
• 极化性: 33.820175 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 2.71
• LOG S: -4.13
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5