3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)propanamide

• ChemBase编号: 533051
• 分子式: C15H21NO5S
• 平均质量: 327.39594
• 单一同位素质量: 327.11404378
• SMILES: c12cc(SCCC(=O)NC(CO)(CO)C)ccc1OCCO2
• Canonical SMILES: OCC(NC(=O)CCSc1ccc2c(c1)OCCO2)(CO)C
• InChI: InChI=1S/C15H21NO5S/c1-15(9-17,10-18)16-14(19)4-7-22-11-2-3-12-13(8-11)21-6-5-20-12/h2-3,8,17-18H,4-7,9-10H2,1H3,(H,16,19)
• InChIKey: RRRLOOJJKHNTDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)propanamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)propanamide
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.664855
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.10268667
• LogD (pH = 7.4): 0.10268463
• Log P: 0.102686726
• 摩尔折射率: 84.2194 cm^3
• 极化性: 33.075565 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.75
• LOG S: -3.08
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 7