2-(4-methylphenoxy)-N-{3-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}acetamide

• ChemBase编号: 544401
• 分子式: C19H25N5O3S
• 平均质量: 403.4985
• 单一同位素质量: 403.16781069
• SMILES: c1(nnn(c1)CCCNC(=O)COc1ccc(cc1)C)C(=O)N1CCSCC1
• Canonical SMILES: O=C(COc1ccc(cc1)C)NCCCn1nnc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C19H25N5O3S/c1-15-3-5-16(6-4-15)27-14-18(25)20-7-2-8-24-13-17(21-22-24)19(26)23-9-11-28-12-10-23/h3-6,13H,2,7-12,14H2,1H3,(H,20,25)
• InChIKey: YFJKCZYWWFDJFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenoxy)-N-{3-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}acetamide
• IUPAC传统名: 2-(4-methylphenoxy)-N-{3-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]propyl}acetamide
• 别名: 2-(4-methylphenoxy)-N-{3-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.701296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1773789
• LogD (pH = 7.4): 1.177379
• Log P: 1.177379
• 摩尔折射率: 120.4406 cm^3
• 极化性: 41.30263 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: -4.45
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8