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

• ChemBase编号: 424665
• 分子式: C19H27NO4S
• 平均质量: 365.48698
• 单一同位素质量: 365.16607935
• SMILES: C(=O)(N(CCC1CCOCC1)C)CCSc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(N(CCC1CCOCC1)C)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H27NO4S/c1-20(8-4-15-5-9-22-10-6-15)19(21)7-13-25-16-2-3-17-18(14-16)24-12-11-23-17/h2-3,14-15H,4-13H2,1H3
• InChIKey: HIUAGUSJWTWISN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]propanamide
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1546247
• LogD (pH = 7.4): 2.154625
• Log P: 2.154625
• 摩尔折射率: 100.1946 cm^3
• 极化性: 39.118496 Å^3
• 极化表面积: 48.0 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: 0
• Log P: 2.74
• LOG S: -4.21
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7