N,3-dimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 859101
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: c1(C(=O)N(CCCSc2ccc(cc2)C)C)onc(c1)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)c1onc(c1)C)C
• InChI: InChI=1S/C16H20N2O2S/c1-12-5-7-14(8-6-12)21-10-4-9-18(3)16(19)15-11-13(2)17-20-15/h5-8,11H,4,9-10H2,1-3H3
• InChIKey: BDNWQCQXXXUDNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-1,2-oxazole-5-carboxamide
• IUPAC传统名: N,3-dimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-1,2-oxazole-5-carboxamide
• 别名: N,3-dimethyl-N-{3-[(4-methylphenyl)thio]propyl}isoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.586695
• LogD (pH = 7.4): 2.5866961
• Log P: 2.5866961
• 摩尔折射率: 87.6445 cm^3
• 极化性: 32.685093 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.99
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6