2-[4-(3-methylfuran-2-carbonyl)morpholin-3-yl]-N-[2-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 722177
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C(=O)(N1C(CC(=O)NCCc2cnccc2)COCC1)c1c(cco1)C
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1occc1C)NCCc1cccnc1
• InChI: InChI=1S/C19H23N3O4/c1-14-5-9-26-18(14)19(24)22-8-10-25-13-16(22)11-17(23)21-7-4-15-3-2-6-20-12-15/h2-3,5-6,9,12,16H,4,7-8,10-11,13H2,1H3,(H,21,23)
• InChIKey: UZEWHWBRHBTYBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-methylfuran-2-carbonyl)morpholin-3-yl]-N-[2-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(3-methylfuran-2-carbonyl)morpholin-3-yl]-N-[2-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-[4-(3-methyl-2-furoyl)-3-morpholinyl]-N-[2-(3-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.003634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5224727
• LogD (pH = 7.4): 0.61205876
• Log P: 0.6133643
• 摩尔折射率: 95.8202 cm^3
• 极化性: 36.445328 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -1.76
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6