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

• ChemBase编号: 507744
• 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(c2cc(OC)ccc2)CCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H23ClN2O4/c1-14-19(12-26-8-4-7-20(26)15-5-3-6-16(9-15)27-2)25-23(30-14)17-10-21-22(11-18(17)24)29-13-28-21/h3,5-6,9-11,20H,4,7-8,12-13H2,1-2H3
• InChIKey: CWGBUZYNHAODOK-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-(3-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-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• 别名: 2-(6-chloro-1,3-benzodioxol-5-yl)-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): 2.1933208
• LogD (pH = 7.4): 3.9119792
• Log P: 4.421982
• 摩尔折射率: 123.8979 cm^3
• 极化性: 44.814945 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: -3.34
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 4