2-[(cyclopropylmethyl)sulfanyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 640497
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: n1c(cc(o1)CN(C(=O)CSCC1CC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CSCC1CC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C17H20N2O2S/c1-19(17(20)12-22-11-13-7-8-13)10-15-9-16(18-21-15)14-5-3-2-4-6-14/h2-6,9,13H,7-8,10-12H2,1H3
• InChIKey: GMGMFYMHGQYDTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-[(cyclopropylmethyl)thio]-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7495327
• LogD (pH = 7.4): 2.7495332
• Log P: 2.7495332
• 摩尔折射率: 89.427 cm^3
• 极化性: 35.537937 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.32
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 7