4-[1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 792872
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(C2N(Cc3c(OCC(=C)C)c(OC)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C21H28N2O3/c1-14(2)13-25-21-17(8-6-10-19(21)24-5)12-23-11-7-9-18(23)20-15(3)22-26-16(20)4/h6,8,10,18H,1,7,9,11-13H2,2-5H3
• InChIKey: IEVIZZYTYOFACD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-[1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
• 别名: 4-(1-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]benzyl}pyrrolidin-2-yl)-3,5-dimethylisoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1445695
• LogD (pH = 7.4): 2.88384
• Log P: 3.4594257
• 摩尔折射率: 103.9788 cm^3
• 极化性: 39.746914 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.88
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7