3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-(oxan-2-ylmethyl)propanamide

• ChemBase编号: 667461
• 分子式: C18H25NO4S
• 平均质量: 351.4604
• 单一同位素质量: 351.15042929
• SMILES: C(=O)(N(CC1OCCCC1)C)CCSc1cc2c(OCCO2)cc1
• Canonical SMILES: CN(C(=O)CCSc1ccc2c(c1)OCCO2)CC1CCCCO1
• InChI: InChI=1S/C18H25NO4S/c1-19(13-14-4-2-3-8-21-14)18(20)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
• InChIKey: ZPSKZKOZGHAGBZ-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-(oxan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-(oxan-2-ylmethyl)propanamide
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2293806
• LogD (pH = 7.4): 2.2293808
• Log P: 2.2293808
• 摩尔折射率: 95.0788 cm^3
• 极化性: 37.280956 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.62
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6