N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(2-methyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 768387
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: n1(c(ncc1)C)CCC(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=C(CCn1ccnc1C)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H18F2N4O2/c1-13-22-8-10-25(13)9-6-18(26)24-12-14-3-2-7-23-19(14)27-15-4-5-16(20)17(21)11-15/h2-5,7-8,10-11H,6,9,12H2,1H3,(H,24,26)
• InChIKey: PRLUGZHVPCYRHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(2-methyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(2-methylimidazol-1-yl)propanamide
• 别名: N-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}-3-(2-methyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.667769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2076603
• LogD (pH = 7.4): 1.9764795
• Log P: 2.2201953
• 摩尔折射率: 95.2959 cm^3
• 极化性: 35.913025 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -5.66
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7