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

• ChemBase编号: 498075
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1C(c2cc(OC)ccc2)CCC1)C
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1nc(oc1C)c1ccc(s1)C
• InChI: InChI=1S/C21H24N2O2S/c1-14-9-10-20(26-14)21-22-18(15(2)25-21)13-23-11-5-8-19(23)16-6-4-7-17(12-16)24-3/h4,6-7,9-10,12,19H,5,8,11,13H2,1-3H3
• InChIKey: CXIAAAXDDJSGEG-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-(5-methylthiophen-2-yl)-1,3-oxazole
• IUPAC传统名: 4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazole
• 别名: 4-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]methyl}-5-methyl-2-(5-methyl-2-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): 2.5621238
• LogD (pH = 7.4): 4.2250514
• Log P: 4.6177125
• 摩尔折射率: 115.2724 cm^3
• 极化性: 40.892418 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: 4.91
• LOG S: -4.34
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4