N-cyclopropyl-2-{4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]morpholin-3-yl}acetamide

• ChemBase编号: 533740
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: C(=O)(N1C(CC(=O)NC2CC2)COCC1)c1oc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1ccc(o1)C#CC(O)(C)C)NC1CC1
• InChI: InChI=1S/C19H24N2O5/c1-19(2,24)8-7-15-5-6-16(26-15)18(23)21-9-10-25-12-14(21)11-17(22)20-13-3-4-13/h5-6,13-14,24H,3-4,9-12H2,1-2H3,(H,20,22)
• InChIKey: YZKIIAMBEYUOCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-cyclopropyl-2-{4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]morpholin-3-yl}acetamide
• 别名: N-cyclopropyl-2-{4-[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-furoyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.539886
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09369253
• LogD (pH = 7.4): 0.09369227
• Log P: 0.09369258
• 摩尔折射率: 92.1618 cm^3
• 极化性: 35.86822 Å^3
• 极化表面积: 92.01 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: 2
• Log P: -0.04
• LOG S: -3.1
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 6