2-(2,3-dihydro-1H-inden-1-yl)-N-{[4-(dimethylamino)oxan-4-yl]methyl}acetamide

• ChemBase编号: 361556
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C1(c2c(CC1)cccc2)CC(=O)NCC1(N(C)C)CCOCC1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C19H28N2O2/c1-21(2)19(9-11-23-12-10-19)14-20-18(22)13-16-8-7-15-5-3-4-6-17(15)16/h3-6,16H,7-14H2,1-2H3,(H,20,22)
• InChIKey: URSLZQOOHFGICJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[4-(dimethylamino)oxan-4-yl]methyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[4-(dimethylamino)oxan-4-yl]methyl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.010328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5382446
• LogD (pH = 7.4): 0.002361376
• Log P: 1.7126101
• 摩尔折射率: 92.8573 cm^3
• 极化性: 36.16028 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.16
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5