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

• ChemBase编号: 787548
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)c2noc(c2)CN(Cc2ccccc2)C)C(c2n(ccc2)CC1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCn2c(C1C)ccc2)Cc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-16-20-9-6-10-24(20)11-12-25(16)21(26)19-13-18(27-22-19)15-23(2)14-17-7-4-3-5-8-17/h3-10,13,16H,11-12,14-15H2,1-2H3
• InChIKey: YOHHZHQDNIHHLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2372773
• LogD (pH = 7.4): 2.6383185
• Log P: 2.8005896
• 摩尔折射率: 105.628 cm^3
• 极化性: 39.72777 Å^3
• 极化表面积: 54.51 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: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.56
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5