N-(butan-2-yl)-N-cyclopentyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 469830
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: c1(C(=O)N(C2CCCC2)C(CC)C)c2c(oc1)CCCC2=O
• Canonical SMILES: CCC(N(C(=O)c1coc2c1C(=O)CCC2)C1CCCC1)C
• InChI: InChI=1S/C18H25NO3/c1-3-12(2)19(13-7-4-5-8-13)18(21)14-11-22-16-10-6-9-15(20)17(14)16/h11-13H,3-10H2,1-2H3
• InChIKey: BNMQSLFKIMSPCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-cyclopentyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-cyclopentyl-4-oxo-N-(sec-butyl)-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-(sec-butyl)-N-cyclopentyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.038154
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1340635
• LogD (pH = 7.4): 3.1340635
• Log P: 3.1340635
• 摩尔折射率: 85.848 cm^3
• 极化性: 32.577583 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.87
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4