3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}propan-1-one

• ChemBase编号: 585815
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: N1(C(c2n(ccc2)CC1)C)C(=O)CCc1nnc(o1)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1Cc1nnc(o1)CCC(=O)N1CCn2c(C1C)ccc2)OC
• InChI: InChI=1S/C22H26N4O4/c1-15-18-5-4-10-25(18)11-12-26(15)22(27)9-8-20-23-24-21(30-20)14-16-13-17(28-2)6-7-19(16)29-3/h4-7,10,13,15H,8-9,11-12,14H2,1-3H3
• InChIKey: ZVAKWXSPGMTSOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}propan-1-one
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}propan-1-one
• 别名: 2-{3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.378169
• LogD (pH = 7.4): 1.3781691
• Log P: 1.3781691
• 摩尔折射率: 112.6176 cm^3
• 极化性: 42.526745 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.53
• LOG S: -4.21
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5