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

• ChemBase编号: 513976
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: c1(nc(c(o1)C)CN1C(c2cc(OC)ccc2)CCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1nc(oc1C)c1cccc(c1OC)OC
• InChI: InChI=1S/C24H28N2O4/c1-16-20(25-24(30-16)19-10-6-12-22(28-3)23(19)29-4)15-26-13-7-11-21(26)17-8-5-9-18(14-17)27-2/h5-6,8-10,12,14,21H,7,11,13,15H2,1-4H3
• InChIKey: HGIWSWBOPJPFHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6368012
• LogD (pH = 7.4): 3.359102
• Log P: 3.8793614
• 摩尔折射率: 126.2526 cm^3
• 极化性: 45.5012 Å^3
• 极化表面积: 56.96 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: 6
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.35
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 4