N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-methylazepane-2-carboxamide

• ChemBase编号: 660024
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(c(CNC(=O)C2N(C)CCCCC2)cccn1)Oc1c(F)cccc1
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H24FN3O2/c1-24-13-6-2-3-10-17(24)19(25)23-14-15-8-7-12-22-20(15)26-18-11-5-4-9-16(18)21/h4-5,7-9,11-12,17H,2-3,6,10,13-14H2,1H3,(H,23,25)
• InChIKey: ZBASEBZQIWWQLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-methylazepane-2-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-methylazepane-2-carboxamide
• 别名: N-{[2-(2-fluorophenoxy)-3-pyridinyl]methyl}-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.262974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89413977
• LogD (pH = 7.4): 2.6551993
• Log P: 3.3360248
• 摩尔折射率: 98.5063 cm^3
• 极化性: 37.995674 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 3.54
• LOG S: -3.45
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5