N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 470269
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C(=O)(CCN1OCCCC1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: O=C(N(CC1COc2c(O1)cccc2)C)CCN1CCCCO1
• InChI: InChI=1S/C17H24N2O4/c1-18(17(20)8-10-19-9-4-5-11-22-19)12-14-13-21-15-6-2-3-7-16(15)23-14/h2-3,6-7,14H,4-5,8-13H2,1H3
• InChIKey: XXMFXKOGHUZLHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-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): 0.9382878
• LogD (pH = 7.4): 0.9390483
• Log P: 0.939058
• 摩尔折射率: 85.5975 cm^3
• 极化性: 33.926723 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: 2.79
• LOG S: -3.92
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5