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

• ChemBase编号: 854135
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: c1(c(CNC(=O)C2CCNCCC2)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)C1CCNCCC1
• InChI: InChI=1S/C19H21F2N3O2/c20-15-5-6-17(16(21)11-15)26-19-14(4-2-9-23-19)12-24-18(25)13-3-1-8-22-10-7-13/h2,4-6,9,11,13,22H,1,3,7-8,10,12H2,(H,24,25)
• InChIKey: DHFDHBJURCGPDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.792558
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6055461
• LogD (pH = 7.4): -0.21834086
• Log P: 2.6284835
• 摩尔折射率: 93.838 cm^3
• 极化性: 35.869053 Å^3
• 极化表面积: 63.25 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: 1.89
• LOG S: -3.45
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5