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

• ChemBase编号: 750327
• 分子式: C16H15F2N3O2
• 平均质量: 319.3060064
• 单一同位素质量: 319.11323318
• SMILES: C1(C(=O)NCc2c(Oc3cc(c(cc3)F)F)nccc2)(CC1)N
• Canonical SMILES: O=C(C1(N)CC1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H15F2N3O2/c17-12-4-3-11(8-13(12)18)23-14-10(2-1-7-20-14)9-21-15(22)16(19)5-6-16/h1-4,7-8H,5-6,9,19H2,(H,21,22)
• InChIKey: ISKDOBIKJRYZKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.204448
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.73490185
• LogD (pH = 7.4): 0.9235691
• Log P: 1.8499188
• 摩尔折射率: 79.4161 cm^3
• 极化性: 30.383932 Å^3
• 极化表面积: 77.24 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: 0.45
• LOG S: -1.91
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5