2-benzyl-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 372475
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N(Cc1c(onc1C)C)C
• Canonical SMILES: O=C(N(Cc1c(C)noc1C)C)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H19N3O2S/c1-12-15(13(2)23-20-12)10-21(3)18(22)16-11-24-17(19-16)9-14-7-5-4-6-8-14/h4-8,11H,9-10H2,1-3H3
• InChIKey: VWVBSYHIANKUNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-benzyl-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
• 别名: 2-benzyl-N-[(3,5-dimethyl-4-isoxazolyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6931922
• LogD (pH = 7.4): 2.6932354
• Log P: 2.6932359
• 摩尔折射率: 94.7246 cm^3
• 极化性: 35.111664 Å^3
• 极化表面积: 59.23 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: 1.59
• LOG S: -3.05
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5