N-(furan-3-ylmethyl)-N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 721983
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)N(Cc1cocc1)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N(Cc1cocc1)C
• InChI: InChI=1S/C17H21N3O3/c1-19(12-14-4-8-23-13-14)17(21)16(15-3-2-5-18-11-15)20-6-9-22-10-7-20/h2-5,8,11,13,16H,6-7,9-10,12H2,1H3
• InChIKey: WTEAQNWTOQKANJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-(3-furylmethyl)-N-methyl-2-morpholin-4-yl-2-pyridin-3-ylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5628267
• LogD (pH = 7.4): 0.67196095
• Log P: 0.67353743
• 摩尔折射率: 86.0898 cm^3
• 极化性: 33.323185 Å^3
• 极化表面积: 58.81 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: 0.04
• LOG S: -1.54
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5