N'1-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide

• ChemBase编号: 779250
• 分子式: C17H15F2N3O3
• 平均质量: 347.3161064
• 单一同位素质量: 347.1081478
• SMILES: C1(CC1)(C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H15F2N3O3/c18-12-4-3-11(8-13(12)19)25-14-10(2-1-7-21-14)9-22-16(24)17(5-6-17)15(20)23/h1-4,7-8H,5-6,9H2,(H2,20,23)(H,22,24)
• InChIKey: WJKYVTMIIYOIFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide
• 别名: N~1~-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.294776
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8008325
• LogD (pH = 7.4): 1.8008963
• Log P: 1.8008975
• 摩尔折射率: 84.245 cm^3
• 极化性: 31.98531 Å^3
• 极化表面积: 94.31 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: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -3.31
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 6