1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 422132
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CSc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C16H21N3O3S/c1-11-2-3-13-14(6-11)18-16(17-13)23-10-15(21)19-4-5-22-9-12(7-19)8-20/h2-3,6,12,20H,4-5,7-10H2,1H3,(H,17,18)
• InChIKey: BQLWBEORJOTNJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethanone
• 别名: (4-{[(5-methyl-1H-benzimidazol-2-yl)thio]acetyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 10.663226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9862742
• LogD (pH = 7.4): 1.0367379
• Log P: 1.0376348
• 摩尔折射率: 90.0139 cm^3
• 极化性: 35.999645 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.15
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4