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

• ChemBase编号: 424740
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: n1c(c(oc1c1occc1)C)CN1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C20H22N2O3/c1-14-17(21-20(25-14)19-9-5-11-24-19)13-22-10-4-8-18(22)15-6-3-7-16(12-15)23-2/h3,5-7,9,11-12,18H,4,8,10,13H2,1-2H3
• InChIKey: QTXNPZMUSQHGKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1467386
• LogD (pH = 7.4): 2.8286521
• Log P: 3.2549505
• 摩尔折射率: 105.7171 cm^3
• 极化性: 37.33921 Å^3
• 极化表面积: 51.64 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: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -2.79
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 4