2-(4-chloro-2-methylphenoxy)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}propanamide

• ChemBase编号: 712820
• 分子式: C15H19ClN4O2S
• 平均质量: 354.85496
• 单一同位素质量: 354.09172455
• SMILES: n1(c(nnc1)SCCNC(=O)C(Oc1c(cc(cc1)Cl)C)C)C
• Canonical SMILES: O=C(C(Oc1ccc(cc1C)Cl)C)NCCSc1nncn1C
• InChI: InChI=1S/C15H19ClN4O2S/c1-10-8-12(16)4-5-13(10)22-11(2)14(21)17-6-7-23-15-19-18-9-20(15)3/h4-5,8-9,11H,6-7H2,1-3H3,(H,17,21)
• InChIKey: LFNQOFZRXVNTOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}propanamide
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}propanamide
• 别名: 2-(4-chloro-2-methylphenoxy)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.055706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3956437
• LogD (pH = 7.4): 2.3957767
• Log P: 2.3957787
• 摩尔折射率: 94.2567 cm^3
• 极化性: 35.46312 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.38
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7