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

• ChemBase编号: 768496
• 分子式: C17H22N2O5S
• 平均质量: 366.43198
• 单一同位素质量: 366.12494281
• SMILES: C1(=O)N(CCNC(=O)CCSc2cc3c(OCCO3)cc2)CCCO1
• Canonical SMILES: O=C(CCSc1ccc2c(c1)OCCO2)NCCN1CCCOC1=O
• InChI: InChI=1S/C17H22N2O5S/c20-16(18-5-7-19-6-1-8-24-17(19)21)4-11-25-13-2-3-14-15(12-13)23-10-9-22-14/h2-3,12H,1,4-11H2,(H,18,20)
• InChIKey: ONQAPTQCZOSCEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]propanamide
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.069744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8958118
• LogD (pH = 7.4): 0.8958118
• Log P: 0.8958118
• 摩尔折射率: 94.1367 cm^3
• 极化性: 36.70677 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.97
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7