2-(6-chloro-2H-1,3-benzodioxol-5-yl)-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole

• ChemBase编号: 523062
• 分子式: C23H23ClN2O4
• 平均质量: 426.89272
• 单一同位素质量: 426.13463491
• SMILES: c1(nc(c(o1)C)CN1C(c2c(OC)cccc2)CCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: COc1ccccc1C1CCCN1Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H23ClN2O4/c1-14-18(12-26-9-5-7-19(26)15-6-3-4-8-20(15)27-2)25-23(30-14)16-10-21-22(11-17(16)24)29-13-28-21/h3-4,6,8,10-11,19H,5,7,9,12-13H2,1-2H3
• InChIKey: JSUYQPIJWVUBEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• 别名: 2-(6-chloro-1,3-benzodioxol-5-yl)-4-{[2-(2-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): 2.3220012
• LogD (pH = 7.4): 4.001063
• Log P: 4.421982
• 摩尔折射率: 123.8979 cm^3
• 极化性: 44.81517 Å^3
• 极化表面积: 56.96 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: 6
• 质子供体: 0
• Log P: 4.41
• LOG S: -3.3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 4