N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 420824
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(noc(c1)CCC)C(=O)N(Cc1c(ncs1)C)Cc1ccccc1
• Canonical SMILES: CCCc1onc(c1)C(=O)N(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C19H21N3O2S/c1-3-7-16-10-17(21-24-16)19(23)22(11-15-8-5-4-6-9-15)12-18-14(2)20-13-25-18/h4-6,8-10,13H,3,7,11-12H2,1-2H3
• InChIKey: CBQFZUXQCQXEOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5595973
• LogD (pH = 7.4): 3.5598319
• Log P: 3.559835
• 摩尔折射率: 99.0837 cm^3
• 极化性: 37.019157 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.51
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7