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

• ChemBase编号: 792507
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1nc(oc1C)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C24H28N2O3/c1-16-13-19(10-11-23(16)28-4)24-25-21(17(2)29-24)15-26-12-6-9-22(26)18-7-5-8-20(14-18)27-3/h5,7-8,10-11,13-14,22H,6,9,12,15H2,1-4H3
• InChIKey: NBPIAADRCYJRJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3-methylphenyl)-4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(4-methoxy-3-methylphenyl)-4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• 别名: 2-(4-methoxy-3-methylphenyl)-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): 2.2325656
• LogD (pH = 7.4): 3.9724696
• Log P: 4.550454
• 摩尔折射率: 124.8306 cm^3
• 极化性: 44.748196 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.8
• LOG S: -4.3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4