3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide

• ChemBase编号: 584204
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: c12cc(SCCC(=O)N[C@H](c3ccccc3)CO)ccc1OCCO2
• Canonical SMILES: OC[C@@H](c1ccccc1)NC(=O)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H21NO4S/c21-13-16(14-4-2-1-3-5-14)20-19(22)8-11-25-15-6-7-17-18(12-15)24-10-9-23-17/h1-7,12,16,21H,8-11,13H2,(H,20,22)/t16-/m0/s1
• InChIKey: LCSNEYBQLGFXNK-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.004718
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2366853
• LogD (pH = 7.4): 2.2366843
• Log P: 2.2366853
• 摩尔折射率: 97.9015 cm^3
• 极化性: 38.3099 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: 2.81
• LOG S: -4.22
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7