2-chloro-N-[6-(2,3-dimethylphenoxy)pyridin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 79129
• 分子式: C19H16ClN3O2
• 平均质量: 353.80224
• 单一同位素质量: 353.09310445
• SMILES: N(c1cnc(cc1)Oc1cccc(c1C)C)C(=O)c1cccnc1Cl
• Canonical SMILES: Cc1c(cccc1C)Oc1ccc(cn1)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C19H16ClN3O2/c1-12-5-3-7-16(13(12)2)25-17-9-8-14(11-22-17)23-19(24)15-6-4-10-21-18(15)20/h3-11H,1-2H3,(H,23,24)
• InChIKey: RFBZJWCILQKDPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[6-(2,3-dimethylphenoxy)pyridin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-chloro-N-[6-(2,3-dimethylphenoxy)pyridin-3-yl]pyridine-3-carboxamide
• 别名: 2-Chloro-N-[6-(2,3-dimethylphenoxy)pyridin-3-yl]nicotinamide

登记号

• MDL号: MFCD00177822
• PubChem SID: 162043892
• PubChem CID: 2774726

理论计算性质

• Acid pKa: 10.029482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.575566
• LogD (pH = 7.4): 4.5746264
• Log P: 4.575595
• 摩尔折射率: 99.7805 cm^3
• 极化性: 36.95367 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant