4-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)oxane-4-carboxamide

• ChemBase编号: 225145
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C1(C(=O)NCc2cnccc2)(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C19H22N2O3/c1-23-17-6-4-16(5-7-17)19(8-11-24-12-9-19)18(22)21-14-15-3-2-10-20-13-15/h2-7,10,13H,8-9,11-12,14H2,1H3,(H,21,22)
• InChIKey: NTHMYFBCOWAYJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)oxane-4-carboxamide
• IUPAC传统名: 4-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)oxane-4-carboxamide

登记号

• PubChem SID: 164281055
• PubChem CID: 27456121

理论计算性质

• Acid pKa: 15.02533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5808024
• LogD (pH = 7.4): 1.6523275
• Log P: 1.6533412
• 摩尔折射率: 91.6282 cm^3
• 极化性: 35.59683 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds