N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(2-oxoazonan-1-yl)acetamide

• ChemBase编号: 507511
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C(=O)(N(C1Cc2c(C1)cccc2)C)CN1C(=O)CCCCCCC1
• Canonical SMILES: O=C(N(C1Cc2c(C1)cccc2)C)CN1CCCCCCCC1=O
• InChI: InChI=1S/C20H28N2O2/c1-21(18-13-16-9-6-7-10-17(16)14-18)20(24)15-22-12-8-4-2-3-5-11-19(22)23/h6-7,9-10,18H,2-5,8,11-15H2,1H3
• InChIKey: HXBOLSPUGBXEEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(2-oxoazonan-1-yl)acetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(2-oxoazonan-1-yl)acetamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(2-oxoazonan-1-yl)acetamide

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.35
• LOG S: -4.46
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2

JChem

• LogD (pH = 5.5): 2.653524
• LogD (pH = 7.4): 2.6535242
• Log P: 2.6535242
• 摩尔折射率: 95.6062 cm^3
• 极化性: 37.065025 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 19.472761
• 质子受体: 2
• 质子供体: 0