2-(4-ethoxyphenyl)-4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole

• ChemBase编号: 433250
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: CCOc1ccc(cc1)c1nc(c(o1)C)CN1CCCC1c1cccc(c1)OC
• InChI: InChI=1S/C24H28N2O3/c1-4-28-20-12-10-18(11-13-20)24-25-22(17(2)29-24)16-26-14-6-9-23(26)19-7-5-8-21(15-19)27-3/h5,7-8,10-13,15,23H,4,6,9,14,16H2,1-3H3
• InChIKey: YUPAMTGQBKYBNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethoxyphenyl)-4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(4-ethoxyphenyl)-4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• 别名: 2-(4-ethoxyphenyl)-4-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]methyl}-5-methyl-1,3-oxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0909855
• LogD (pH = 7.4): 3.827664
• Log P: 4.3938403
• 摩尔折射率: 124.538 cm^3
• 极化性: 44.825764 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: 4.83
• LOG S: -4.22
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4