N-cyclopropyl-3-(dimethyl-1,2-oxazol-4-yl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 844928
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: c1(c(onc1C)C)CCC(=O)N(C1CC1)Cc1cscc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccsc1)CCc1c(C)noc1C
• InChI: InChI=1S/C16H20N2O2S/c1-11-15(12(2)20-17-11)5-6-16(19)18(14-3-4-14)9-13-7-8-21-10-13/h7-8,10,14H,3-6,9H2,1-2H3
• InChIKey: DKNXHSVLYSJXKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(dimethyl-1,2-oxazol-4-yl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: N-cyclopropyl-3-(dimethyl-1,2-oxazol-4-yl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: N-cyclopropyl-3-(3,5-dimethylisoxazol-4-yl)-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3618748
• LogD (pH = 7.4): 2.3619282
• Log P: 2.3619287
• 摩尔折射率: 83.695 cm^3
• 极化性: 31.473946 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: 2.08
• LOG S: -3.2
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6