N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyloctanamide

• ChemBase编号: 128659
• 分子式: C17H27NO3
• 平均质量: 293.40118
• 单一同位素质量: 293.19909373
• SMILES: CC(C)CCCCCC(=O)NCc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(CNC(=O)CCCCCC(C)C)ccc1O
• InChI: InChI=1S/C17H27NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-15(19)16(11-14)21-3/h9-11,13,19H,4-8,12H2,1-3H3,(H,18,20)
• InChIKey: VQEONGKQWIFHMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyloctanamide
• IUPAC传统名: nordihydrocapsaicin
• 别名: N-[(4-Hydroxy-3-methoxyphenyl)methyl]- 7-methyloctanamide; Nordihydrocapsaicie; N-Vanillyl-7-methyloctanamide; Vanillylamide of 7-methyloctanoic acie; NDHC; Nordihydrocapsaicin

登记号

• CAS号: 28789-35-7
• PubChem SID: 162222966
• PubChem CID: 168836
• 维基百科标题: Nordihydrocapsaicin

理论计算性质

• Acid pKa: 9.928692
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.667006
• LogD (pH = 7.4): 3.6657474
• Log P: 3.6670225
• 摩尔折射率: 84.5998 cm^3
• 极化性: 33.069572 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: negligible in water