4-phenoxy-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 5106
• 分子式: C19H16N2O2
• 平均质量: 304.34254
• 单一同位素质量: 304.12117776
• SMILES: n1c(cccc1)CNC(=O)c1ccc(cc1)Oc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)Oc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C19H16N2O2/c22-19(21-14-16-6-4-5-13-20-16)15-9-11-18(12-10-15)23-17-7-2-1-3-8-17/h1-13H,14H2,(H,21,22)
• InChIKey: HVLSCZSVTCNAQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenoxy-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 4-phenoxy-N-(pyridin-2-ylmethyl)benzamide
• 别名: 4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE

登记号

• PubChem SID: 99443930; 160968536
• PubChem CID: 2352168

理论计算性质

JChem

• Acid pKa: 14.63374
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1181521
• LogD (pH = 7.4): 3.1358907
• Log P: 3.136122
• 摩尔折射率: 88.2074 cm^3
• 极化性: 34.025616 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.4
• LOG S: -4.44
• 溶解度: 1.10e-02 g/l

详细说明

DrugBank - DB07459

Drug information: experimental