2-(adamantan-1-yl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]acetamide

• ChemBase编号: 481270
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C12(CC(=O)N(CCCc3n(ccn3)C)C)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(N(CCCc1nccn1C)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H31N3O/c1-22-7-5-21-18(22)4-3-6-23(2)19(24)14-20-11-15-8-16(12-20)10-17(9-15)13-20/h5,7,15-17H,3-4,6,8-14H2,1-2H3
• InChIKey: LRHKWUSKTDNYDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]acetamide
• 别名: 2-(1-adamantyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6477767
• LogD (pH = 7.4): 2.3427885
• Log P: 2.3813396
• 摩尔折射率: 95.7986 cm^3
• 极化性: 37.3885 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.79
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6