2-{4-[(5-acetylthiophen-3-yl)methyl]morpholin-3-yl}-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

• ChemBase编号: 751188
• 分子式: C18H25N5O3S
• 平均质量: 391.4878
• 单一同位素质量: 391.16781069
• SMILES: n1c(n(nc1)C)CCNC(=O)CC1N(Cc2cc(sc2)C(=O)C)CCOC1
• Canonical SMILES: O=C(CC1COCCN1Cc1csc(c1)C(=O)C)NCCc1ncnn1C
• InChI: InChI=1S/C18H25N5O3S/c1-13(24)16-7-14(11-27-16)9-23-5-6-26-10-15(23)8-18(25)19-4-3-17-20-12-21-22(17)2/h7,11-12,15H,3-6,8-10H2,1-2H3,(H,19,25)
• InChIKey: ZVTHQIAZRCLPMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-acetylthiophen-3-yl)methyl]morpholin-3-yl}-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-{4-[(5-acetylthiophen-3-yl)methyl]morpholin-3-yl}-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-{4-[(5-acetyl-3-thienyl)methyl]-3-morpholinyl}-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.633426
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.22128206
• LogD (pH = 7.4): 0.12728687
• Log P: 0.13416031
• 摩尔折射率: 114.8575 cm^3
• 极化性: 39.359173 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: -1.33
• LOG S: -2.23
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8