2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 193988
• 分子式: C21H31NO3
• 平均质量: 345.47574
• 单一同位素质量: 345.23039386
• SMILES: C1(CC(=O)N2CCCC2)(c2c(OC)cccc2)CC(OCC1)C(C)C
• Canonical SMILES: COc1ccccc1C1(CCOC(C1)C(C)C)CC(=O)N1CCCC1
• InChI: InChI=1S/C21H31NO3/c1-16(2)19-14-21(10-13-25-19,15-20(23)22-11-6-7-12-22)17-8-4-5-9-18(17)24-3/h4-5,8-9,16,19H,6-7,10-15H2,1-3H3
• InChIKey: ICPZAUNHRGQUIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[2-isopropyl-4-(2-methoxyphenyl)oxan-4-yl]-1-(pyrrolidin-1-yl)ethanone

登记号

• PubChem SID: 164249898
• PubChem CID: 3820475

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0127146
• LogD (pH = 7.4): 3.0127187
• Log P: 3.0127187
• 摩尔折射率: 99.5738 cm^3
• 极化性: 39.06761 Å^3
• 极化表面积: 38.77 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: Derivatives & analogs of Natural Compounds