(2E,4E,6E,8E)-N-ethyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamide

• ChemBase编号: 3554
• 分子式: C22H33NO
• 平均质量: 327.50352
• 单一同位素质量: 327.25621468
• SMILES: CCNC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C
• Canonical SMILES: CCNC(=O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C
• InChI: InChI=1S/C22H33NO/c1-7-23-21(24)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-22(20,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3,(H,23,24)/b11-8+,14-13+,17-10+,18-16+
• InChIKey: WKYDOCGICAMTKE-NBIQJRODSA-N

名称和登记号

名称

• IUPAC标准名: (2E,4E,6E,8E)-N-ethyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamide
• IUPAC传统名: @N-ethyl retinamide
• 别名: N-Ethyl Retinamide

登记号

• PubChem SID: 160966992; 46506461
• PubChem CID: 5288173

理论计算性质

JChem

• Acid pKa: 16.314707
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.7878
• LogD (pH = 7.4): 4.7879076
• Log P: 4.787909
• 摩尔折射率: 109.2583 cm^3
• 极化性: 40.593502 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 6.05
• LOG S: -4.99
• 溶解度: 3.32e-03 g/l

详细说明

DrugBank - DB03917

Drug information: experimental