N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase编号: 859714
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: n1c([nH]nc1C)SCC(=O)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(CSc1[nH]nc(n1)C)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C15H18N4O3S/c1-10-17-15(19-18-10)23-9-14(20)16-8-11-3-4-12-13(7-11)22-6-2-5-21-12/h3-4,7H,2,5-6,8-9H2,1H3,(H,16,20)(H,17,18,19)
• InChIKey: WJWNFFXUWUWQOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.308744
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3511732
• LogD (pH = 7.4): 1.3028171
• Log P: 1.351841
• 摩尔折射率: 89.1626 cm^3
• 极化性: 33.6134 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.06
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5