benzyl({[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl})[(4-methyl-1,3-thiazol-5-yl)methyl]amine

• ChemBase编号: 478777
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: c1(nc(c(o1)C)CN(Cc1c(ncs1)C)Cc1ccccc1)c1cocc1
• Canonical SMILES: Cc1oc(nc1CN(Cc1scnc1C)Cc1ccccc1)c1ccoc1
• InChI: InChI=1S/C21H21N3O2S/c1-15-20(27-14-22-15)12-24(10-17-6-4-3-5-7-17)11-19-16(2)26-21(23-19)18-8-9-25-13-18/h3-9,13-14H,10-12H2,1-2H3
• InChIKey: DUDITGPDTIJLJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl})[(4-methyl-1,3-thiazol-5-yl)methyl]amine
• IUPAC传统名: benzyl({[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl})[(4-methyl-1,3-thiazol-5-yl)methyl]amine
• 别名: N-benzyl-1-[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4274187
• LogD (pH = 7.4): 3.5910857
• Log P: 3.6741316
• 摩尔折射率: 116.3618 cm^3
• 极化性: 40.987198 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -2.99
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 7