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

• ChemBase编号: 730760
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: c1(nc(c(o1)C)CN1C(c2c(OC)cccc2)CCC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccccc1C1CCCN1Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C25H30N2O3/c1-16-17(2)23(28-4)13-12-19(16)25-26-21(18(3)30-25)15-27-14-8-10-22(27)20-9-6-7-11-24(20)29-5/h6-7,9,11-13,22H,8,10,14-15H2,1-5H3
• InChIKey: IPUWCBRRBBNWTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-2,3-dimethylphenyl)-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(4-methoxy-2,3-dimethylphenyl)-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• 别名: 2-(4-methoxy-2,3-dimethylphenyl)-4-{[2-(2-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): 2.87275
• LogD (pH = 7.4): 4.5809555
• Log P: 5.063875
• 摩尔折射率: 129.8718 cm^3
• 极化性: 46.514126 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.95
• LOG S: -4.19
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4