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

• ChemBase编号: 468329
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1([C@H]2O[C@H](C[C@@H](NC(=O)c3ccccc3)C2)C2CCCCC2)n(cnc1)C
• Canonical SMILES: O=C(c1ccccc1)N[C@@H]1C[C@@H](O[C@@H](C1)c1cncn1C)C1CCCCC1
• InChI: InChI=1S/C22H29N3O2/c1-25-15-23-14-19(25)21-13-18(24-22(26)17-10-6-3-7-11-17)12-20(27-21)16-8-4-2-5-9-16/h3,6-7,10-11,14-16,18,20-21H,2,4-5,8-9,12-13H2,1H3,(H,24,26)/t18-,20-,21+/m1/s1
• InChIKey: YKVAHXAPDHNBOI-NRSPTQNISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.09542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5446138
• LogD (pH = 7.4): 2.9673393
• Log P: 2.992246
• 摩尔折射率: 105.9356 cm^3
• 极化性: 40.81595 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.97
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4