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

• ChemBase编号: 468852
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2Cc3n(ccc3)CC2)noc(c1)CN(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCn2c(C1)ccc2)CCc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-23(11-9-17-6-3-2-4-7-17)16-19-14-20(22-27-19)21(26)25-13-12-24-10-5-8-18(24)15-25/h2-8,10,14H,9,11-13,15-16H2,1H3
• InChIKey: IMTHYNCULINSFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.42541105
• LogD (pH = 7.4): 2.148917
• Log P: 2.6726756
• 摩尔折射率: 105.9642 cm^3
• 极化性: 39.654144 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.33
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6