N-[(2S,4R,6R)-2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-6-(propan-2-yl)oxan-4-yl]benzamide

• ChemBase编号: 657171
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(nc([nH]1)CC)C)[C@H]1O[C@H](C[C@@H](NC(=O)c2ccccc2)C1)C(C)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@@H]1C[C@@H](C[C@@H](O1)C(C)C)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C21H29N3O2/c1-5-19-22-14(4)20(24-19)18-12-16(11-17(26-18)13(2)3)23-21(25)15-9-7-6-8-10-15/h6-10,13,16-18H,5,11-12H2,1-4H3,(H,22,24)(H,23,25)/t16-,17-,18+/m1/s1
• InChIKey: SWUVGZCPRHTMGZ-KURKYZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6R)-2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-6-(propan-2-yl)oxan-4-yl]benzamide
• IUPAC传统名: N-[(2S,4R,6R)-2-(2-ethyl-5-methyl-3H-imidazol-4-yl)-6-isopropyloxan-4-yl]benzamide
• 别名: N-[(2S*,4R*,6R*)-2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-6-isopropyltetrahydro-2H-pyran-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.0791025
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7619022
• LogD (pH = 7.4): 2.7692866
• Log P: 2.8535604
• 摩尔折射率: 102.6972 cm^3
• 极化性: 39.62998 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.34
• LOG S: -3.79
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5