N-(cyclohex-1-en-1-ylmethyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

• ChemBase编号: 740756
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)NCC1=CCCCC1)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C19H24N2O2/c1-2-17(18(22)20-12-14-8-4-3-5-9-14)21-13-15-10-6-7-11-16(15)19(21)23/h6-8,10-11,17H,2-5,9,12-13H2,1H3,(H,20,22)
• InChIKey: UVQMZEHRNGYQOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-2-(1-oxo-3H-isoindol-2-yl)butanamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.95668
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7951264
• LogD (pH = 7.4): 2.7951264
• Log P: 2.7951264
• 摩尔折射率: 91.8238 cm^3
• 极化性: 34.76192 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.67
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5