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

• ChemBase编号: 591319
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: c1(nc(c(o1)C)CN1C(c2cc(OC)ccc2)CCC1)c1cscc1
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C20H22N2O2S/c1-14-18(21-20(24-14)16-8-10-25-13-16)12-22-9-4-7-19(22)15-5-3-6-17(11-15)23-2/h3,5-6,8,10-11,13,19H,4,7,9,12H2,1-2H3
• InChIKey: QNSSKEIRQUONCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.743235
• LogD (pH = 7.4): 3.4627562
• Log P: 3.9751458
• 摩尔折射率: 110.432 cm^3
• 极化性: 39.12503 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.2
• LOG S: -3.7
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4