2-(1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}propylidene)-5,5-dimethylcyclohexane-1,3-dione

• ChemBase编号: 190433
• 分子式: C21H29NO4
• 平均质量: 359.45926
• 单一同位素质量: 359.20965841
• SMILES: C1(=C(NCCc2cc(c(cc2)OC)OC)CC)C(=O)CC(CC1=O)(C)C
• Canonical SMILES: CCC(=C1C(=O)CC(CC1=O)(C)C)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H29NO4/c1-6-15(20-16(23)12-21(2,3)13-17(20)24)22-10-9-14-7-8-18(25-4)19(11-14)26-5/h7-8,11,22H,6,9-10,12-13H2,1-5H3
• InChIKey: ZMMIDWHCRAWIHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}propylidene)-5,5-dimethylcyclohexane-1,3-dione
• IUPAC传统名: 2-(1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}propylidene)-5,5-dimethylcyclohexane-1,3-dione

登记号

• PubChem SID: 164246343
• PubChem CID: 596488

理论计算性质

• Acid pKa: 19.201033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3569002
• LogD (pH = 7.4): 3.356925
• Log P: 3.3569252
• 摩尔折射率: 103.3891 cm^3
• 极化性: 39.53854 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds