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

• ChemBase编号: 545669
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N(C(=O)CCN1OCCCC1)(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: O=C(N(C(c1ccc2c(c1)OCCO2)C)C)CCN1CCCCO1
• InChI: InChI=1S/C18H26N2O4/c1-14(15-5-6-16-17(13-15)23-12-11-22-16)19(2)18(21)7-9-20-8-3-4-10-24-20/h5-6,13-14H,3-4,7-12H2,1-2H3
• InChIKey: QMXSXYGFNYVCJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2179686
• LogD (pH = 7.4): 1.21861
• Log P: 1.2186182
• 摩尔折射率: 90.8697 cm^3
• 极化性: 35.758617 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.79
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5