4-{1-[2-(3-ethoxyphenoxy)ethyl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 552454
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(C2N(CCOc3cc(OCC)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: CCOc1cccc(c1)OCCN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C19H26N2O3/c1-4-22-16-7-5-8-17(13-16)23-12-11-21-10-6-9-18(21)19-14(2)20-24-15(19)3/h5,7-8,13,18H,4,6,9-12H2,1-3H3
• InChIKey: YVFHJJPMFGMTDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(3-ethoxyphenoxy)ethyl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-{1-[2-(3-ethoxyphenoxy)ethyl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole
• 别名: 4-{1-[2-(3-ethoxyphenoxy)ethyl]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): 0.04172477
• LogD (pH = 7.4): 1.7926064
• Log P: 2.9188702
• 摩尔折射率: 94.7591 cm^3
• 极化性: 36.309517 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: 3.43
• LOG S: -3.53
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7