N-benzyl-2-(3-methyl-1,2-oxazol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide

• ChemBase编号: 431937
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(c(ncs1)C)CN(C(=O)Cc1onc(c1)C)Cc1ccccc1
• Canonical SMILES: Cc1noc(c1)CC(=O)N(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C18H19N3O2S/c1-13-8-16(23-20-13)9-18(22)21(10-15-6-4-3-5-7-15)11-17-14(2)19-12-24-17/h3-8,12H,9-11H2,1-2H3
• InChIKey: CEGHUXFKOJMUDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(3-methyl-1,2-oxazol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
• IUPAC传统名: N-benzyl-2-(3-methyl-1,2-oxazol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
• 别名: N-benzyl-2-(3-methylisoxazol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0386264
• LogD (pH = 7.4): 2.0388658
• Log P: 2.038869
• 摩尔折射率: 93.7014 cm^3
• 极化性: 35.38148 Å^3
• 极化表面积: 59.23 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: 1.53
• LOG S: -3.0
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6