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

• ChemBase编号: 674180
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCCC1c1ccccc1OC)C
• InChI: InChI=1S/C24H26N2O4/c1-16-20(25-23(30-16)17-10-12-18(13-11-17)24(27)29-3)15-26-14-6-8-21(26)19-7-4-5-9-22(19)28-2/h4-5,7,9-13,21H,6,8,14-15H2,1-3H3
• InChIKey: TZWADMVUCHNZIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0416725
• LogD (pH = 7.4): 3.7394385
• Log P: 4.1981807
• 摩尔折射率: 125.3515 cm^3
• 极化性: 44.87976 Å^3
• 极化表面积: 64.8 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: 4.28
• LOG S: -4.26
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5