2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(morpholin-4-yl)ethyl]acetamide

• ChemBase编号: 687873
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C1(c2c(CC1)cccc2)CC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCN1CCOCC1
• InChI: InChI=1S/C17H24N2O2/c20-17(18-7-8-19-9-11-21-12-10-19)13-15-6-5-14-3-1-2-4-16(14)15/h1-4,15H,5-13H2,(H,18,20)
• InChIKey: KAFBTSDBUFPCPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(morpholin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(morpholin-4-yl)ethyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(4-morpholinyl)ethyl]acetamide

理论计算性质

Provided by Chembridge

• Log P: 1.17
• LOG S: -2.3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 83.5667 cm^3
• 极化性: 32.474724 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.960236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8140659
• LogD (pH = 7.4): 1.5813739
• Log P: 1.6091548