N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 735230
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: n1c(c(sc1)CCC(=O)NC(C1=CCCCC1)C)C
• Canonical SMILES: O=C(NC(C1=CCCCC1)C)CCc1scnc1C
• InChI: InChI=1S/C15H22N2OS/c1-11(13-6-4-3-5-7-13)17-15(18)9-8-14-12(2)16-10-19-14/h6,10-11H,3-5,7-9H2,1-2H3,(H,17,18)
• InChIKey: HVJUOSYZBIVPFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.598127
• Log P: 2.5981312
• 摩尔折射率: 79.3603 cm^3
• 极化性: 30.35494 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.402136
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5977976

Provided by Chembridge

• Log P: 2.58
• LOG S: -3.43
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1