2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole

• ChemBase编号: 766560
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)CN1C(CCC1)C
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)CN1CCCC1C)C
• InChI: InChI=1S/C18H22N2O4/c1-11-5-4-6-20(11)9-14-12(2)24-18(19-14)13-7-15(21-3)17-16(8-13)22-10-23-17/h7-8,11H,4-6,9-10H2,1-3H3
• InChIKey: HAPXEBVDGZTTNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole
• IUPAC传统名: 2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole
• 别名: 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole

理论计算性质

JChem

• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.29933727
• LogD (pH = 7.4): 1.4700788
• Log P: 2.450272
• 摩尔折射率: 99.2291 cm^3
• 极化性: 35.183453 Å^3

Provided by Chembridge

• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.26