N-[3-(dimethylamino)propyl]-2-{4-[2-(furan-2-yl)-2-oxoacetyl]morpholin-3-yl}-N-methylacetamide

• ChemBase编号: 590028
• 分子式: C18H27N3O5
• 平均质量: 365.42408
• 单一同位素质量: 365.19507098
• SMILES: C(=O)(C(=O)c1occc1)N1C(CC(=O)N(CCCN(C)C)C)COCC1
• Canonical SMILES: CN(CCCN(C(=O)CC1COCCN1C(=O)C(=O)c1ccco1)C)C
• InChI: InChI=1S/C18H27N3O5/c1-19(2)7-5-8-20(3)16(22)12-14-13-25-11-9-21(14)18(24)17(23)15-6-4-10-26-15/h4,6,10,14H,5,7-9,11-13H2,1-3H3
• InChIKey: NJFQYLBFXLJJOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-2-{4-[2-(furan-2-yl)-2-oxoacetyl]morpholin-3-yl}-N-methylacetamide
• IUPAC传统名: N-[3-(dimethylamino)propyl]-2-{4-[2-(furan-2-yl)-2-oxoacetyl]morpholin-3-yl}-N-methylacetamide
• 别名: N-[3-(dimethylamino)propyl]-2-{4-[2-furyl(oxo)acetyl]-3-morpholinyl}-N-methylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8573053
• LogD (pH = 7.4): -2.425869
• Log P: -0.53357995
• 摩尔折射率: 96.291 cm^3
• 极化性: 37.014786 Å^3
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.78
• LOG S: -1.65
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 8