N-[4-(1-{[4-(dimethylamino)oxan-4-yl]methyl}-1H-imidazol-2-yl)phenyl]acetamide

• ChemBase编号: 618596
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(ncc1)c1ccc(NC(=O)C)cc1)CC1(N(C)C)CCOCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nccn1CC1(CCOCC1)N(C)C
• InChI: InChI=1S/C19H26N4O2/c1-15(24)21-17-6-4-16(5-7-17)18-20-10-11-23(18)14-19(22(2)3)8-12-25-13-9-19/h4-7,10-11H,8-9,12-14H2,1-3H3,(H,21,24)
• InChIKey: BYLXZGLSWSMHIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0056715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.728654
• LogD (pH = 7.4): -1.1803359
• Log P: 1.2445318
• 摩尔折射率: 110.2583 cm^3
• 极化性: 38.42609 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.63
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5