N-[2-(hydroxymethyl)phenyl]-4-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)benzamide

• ChemBase编号: 831343
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12n(ccc2)CCN(C1C)Cc1ccc(C(=O)Nc2c(CO)cccc2)cc1
• Canonical SMILES: OCc1ccccc1NC(=O)c1ccc(cc1)CN1CCn2c(C1C)ccc2
• InChI: InChI=1S/C23H25N3O2/c1-17-22-7-4-12-25(22)13-14-26(17)15-18-8-10-19(11-9-18)23(28)24-21-6-3-2-5-20(21)16-27/h2-12,17,27H,13-16H2,1H3,(H,24,28)
• InChIKey: FOKGOFBQOCCYFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(hydroxymethyl)phenyl]-4-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)benzamide
• IUPAC传统名: N-[2-(hydroxymethyl)phenyl]-4-({1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)benzamide
• 别名: N-[2-(hydroxymethyl)phenyl]-4-[(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.766228
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.773602
• LogD (pH = 7.4): 3.2366464
• Log P: 3.4322622
• 摩尔折射率: 113.5455 cm^3
• 极化性: 42.61873 Å^3
• 极化表面积: 57.5 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: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.83
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5