4-methyl-3-[4-(propan-2-yloxy)phenyl]-1-(pyrrolidin-1-yl)pentan-1-one

• ChemBase编号: 194494
• 分子式: C19H29NO2
• 平均质量: 303.43906
• 单一同位素质量: 303.21982917
• SMILES: C(=O)(CC(c1ccc(OC(C)C)cc1)C(C)C)N1CCCC1
• Canonical SMILES: CC(C(c1ccc(cc1)OC(C)C)CC(=O)N1CCCC1)C
• InChI: InChI=1S/C19H29NO2/c1-14(2)18(13-19(21)20-11-5-6-12-20)16-7-9-17(10-8-16)22-15(3)4/h7-10,14-15,18H,5-6,11-13H2,1-4H3
• InChIKey: CDFFRFDEYZWEEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-[4-(propan-2-yloxy)phenyl]-1-(pyrrolidin-1-yl)pentan-1-one
• IUPAC传统名: 3-(4-isopropoxyphenyl)-4-methyl-1-(pyrrolidin-1-yl)pentan-1-one

登记号

• PubChem SID: 164250404
• PubChem CID: 3801276

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7360857
• LogD (pH = 7.4): 3.7360883
• Log P: 3.7360883
• 摩尔折射率: 90.452 cm^3
• 极化性: 35.429153 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6
• 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