3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase编号: 669504
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: N1(C(CNC(=O)CCSc2cc3c(OCCO3)cc2)CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H26N2O3S/c1-2-20-8-3-4-14(20)13-19-18(21)7-11-24-15-5-6-16-17(12-15)23-10-9-22-16/h5-6,12,14H,2-4,7-11,13H2,1H3,(H,19,21)
• InChIKey: NGSMZEYUEIBCQS-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-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.35011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.13006
• LogD (pH = 7.4): 0.5298651
• Log P: 1.983564
• 摩尔折射率: 97.3053 cm^3
• 极化性: 38.10303 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 3.34
• LOG S: -4.61
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7