4-{1,1-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(3-methoxyphenoxymethyl)-1,3-oxazole

• ChemBase编号: 591117
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1(C(=O)c2nc(oc2)COc2cc(OC)ccc2)C(c2n(ccc2)CC1)(C)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N1CCn2c(C1(C)C)ccc2
• InChI: InChI=1S/C21H23N3O4/c1-21(2)18-8-5-9-23(18)10-11-24(21)20(25)17-13-28-19(22-17)14-27-16-7-4-6-15(12-16)26-3/h4-9,12-13H,10-11,14H2,1-3H3
• InChIKey: XXRKQINWCCYDBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1,1-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(3-methoxyphenoxymethyl)-1,3-oxazole
• IUPAC传统名: 4-{1,1-dimethyl-3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(3-methoxyphenoxymethyl)-1,3-oxazole
• 别名: 2-({2-[(3-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1,1-dimethyl-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): 2.554938
• LogD (pH = 7.4): 2.554938
• Log P: 2.554938
• 摩尔折射率: 103.3668 cm^3
• 极化性: 39.57827 Å^3
• 极化表面积: 69.73 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: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.72
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5