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

• ChemBase编号: 680348
• 分子式: C20H20ClN3O3
• 平均质量: 385.8441
• 单一同位素质量: 385.1193192
• SMILES: c1(nc(c(o1)C)CN1C(c2n(ccc2)CC1)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCn2c(C1C)ccc2)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C20H20ClN3O3/c1-12-17-4-3-5-23(17)6-7-24(12)10-16-13(2)27-20(22-16)14-8-18-19(9-15(14)21)26-11-25-18/h3-5,8-9,12H,6-7,10-11H2,1-2H3
• InChIKey: KBGQZFDTBBZIPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-4-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1,3-oxazole
• IUPAC传统名: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-4-({1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1,3-oxazole
• 别名: 2-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.657617
• LogD (pH = 7.4): 3.5438526
• Log P: 3.5827
• 摩尔折射率: 112.2063 cm^3
• 极化性: 39.93225 Å^3
• 极化表面积: 52.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.97
• 极化表面积: 52.66 Å^2
• 可自由旋转的化学键: 3