5-[(4-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,3-oxazol-2-yl)methoxy]isoquinoline

• ChemBase编号: 593103
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)C)nc(oc1)COc1c2c(cncc2)ccc1
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C22H20N4O3/c1-15-19-5-3-9-25(19)10-11-26(15)22(27)18-13-29-21(24-18)14-28-20-6-2-4-16-12-23-8-7-17(16)20/h2-9,12-13,15H,10-11,14H2,1H3
• InChIKey: YUNFOWWZNBBVRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,3-oxazol-2-yl)methoxy]isoquinoline
• IUPAC传统名: 5-[(4-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,3-oxazol-2-yl)methoxy]isoquinoline
• 别名: 5-({4-[(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-1,3-oxazol-2-yl}methoxy)isoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1621897
• LogD (pH = 7.4): 2.2032807
• Log P: 2.2038372
• 摩尔折射率: 106.5587 cm^3
• 极化性: 41.80076 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.26
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4