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

• ChemBase编号: 366697
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Cn1ccnc1c1ccccc1)C
• InChI: InChI=1S/C19H25N3O3/c1-21(14-19(15-23)7-11-25-12-8-19)17(24)13-22-10-9-20-18(22)16-5-3-2-4-6-16/h2-6,9-10,23H,7-8,11-15H2,1H3
• InChIKey: YVFNIZVBMNIFCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.062605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17827353
• LogD (pH = 7.4): 0.7219475
• Log P: 0.74063146
• 摩尔折射率: 106.1776 cm^3
• 极化性: 37.612137 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.25
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6