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

• ChemBase编号: 316571
• 分子式: C18H18F2N2O3
• 平均质量: 348.3439264
• 单一同位素质量: 348.12854889
• SMILES: c1(c(CNC(=O)C2(O)CCCC2)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)C1(O)CCCC1
• InChI: InChI=1S/C18H18F2N2O3/c19-13-5-6-15(14(20)10-13)25-16-12(4-3-9-21-16)11-22-17(23)18(24)7-1-2-8-18/h3-6,9-10,24H,1-2,7-8,11H2,(H,22,23)
• InChIKey: AZXOSEVASDIUKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.940653
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.845883
• LogD (pH = 7.4): 2.845926
• Log P: 2.845938
• 摩尔折射率: 86.9606 cm^3
• 极化性: 33.18195 Å^3
• 极化表面积: 71.45 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: 1.48
• LOG S: -3.0
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5