2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-6-methyl-4H-pyran-4-one

• ChemBase编号: 654568
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(C(=O)N2CCN(C3CCCC3)CCC2)cc(=O)cc(o1)C
• Canonical SMILES: Cc1cc(=O)cc(o1)C(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C17H24N2O3/c1-13-11-15(20)12-16(22-13)17(21)19-8-4-7-18(9-10-19)14-5-2-3-6-14/h11-12,14H,2-10H2,1H3
• InChIKey: MBMVHCXEPNBDJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-6-methyl-4H-pyran-4-one
• IUPAC传统名: 2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-6-methylpyran-4-one
• 别名: 2-[(4-cyclopentyl-1,4-diazepan-1-yl)carbonyl]-6-methyl-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2851332
• LogD (pH = 7.4): 0.4886907
• Log P: 1.3230695
• 摩尔折射率: 88.0042 cm^3
• 极化性: 32.877834 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.38
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2