N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-[(2-hydroxyethyl)sulfanyl]benzamide

• ChemBase编号: 496734
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: O1c2c(OCC1CCNC(=O)c1ccc(SCCO)cc1)cccc2
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H21NO4S/c21-11-12-25-16-7-5-14(6-8-16)19(22)20-10-9-15-13-23-17-3-1-2-4-18(17)24-15/h1-8,15,21H,9-13H2,(H,20,22)
• InChIKey: QFAQTVRFLVOBBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-[(2-hydroxyethyl)sulfanyl]benzamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-[(2-hydroxyethyl)sulfanyl]benzamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4-[(2-hydroxyethyl)thio]benzamide

理论计算性质

JChem

• Acid pKa: 14.775104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1605718
• LogD (pH = 7.4): 2.160572
• Log P: 2.160572
• 摩尔折射率: 98.8695 cm^3
• 极化性: 38.099747 Å^3
• 极化表面积: 67.79 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: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.23
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7