3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one

• ChemBase编号: 355947
• 分子式: C17H23NO5S
• 平均质量: 353.43322
• 单一同位素质量: 353.12969384
• SMILES: N1(C(=O)CCSc2cc3c(OCCO3)cc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H23NO5S/c19-11-13-10-18(4-5-21-12-13)17(20)3-8-24-14-1-2-15-16(9-14)23-7-6-22-15/h1-2,9,13,19H,3-8,10-12H2
• InChIKey: SHKOYDFMKMHRMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one
• 别名: {4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanoyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51140636
• LogD (pH = 7.4): 0.5114065
• Log P: 0.5114065
• 摩尔折射率: 92.1473 cm^3
• 极化性: 36.093563 Å^3
• 极化表面积: 68.23 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: 1
• Log P: 1.59
• LOG S: -3.13
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5