N-[(2R,4R,6S)-2-tert-butyl-6-(2-butyl-5-chloro-1H-imidazol-4-yl)oxan-4-yl]acetamide

• ChemBase编号: 664522
• 分子式: C18H30ClN3O2
• 平均质量: 355.9027
• 单一同位素质量: 355.2026549
• SMILES: c1(c([nH]c(n1)CCCC)Cl)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)C(C)(C)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)C(C)(C)C
• InChI: InChI=1S/C18H30ClN3O2/c1-6-7-8-15-21-16(17(19)22-15)13-9-12(20-11(2)23)10-14(24-13)18(3,4)5/h12-14H,6-10H2,1-5H3,(H,20,23)(H,21,22)/t12-,13-,14+/m0/s1
• InChIKey: IQVAIRFHHJZFSE-MELADBBJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-tert-butyl-6-(2-butyl-5-chloro-1H-imidazol-4-yl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-tert-butyl-6-(2-butyl-5-chloro-1H-imidazol-4-yl)oxan-4-yl]acetamide
• 别名: N-[(2R*,4R*,6S*)-2-tert-butyl-6-(2-butyl-5-chloro-1H-imidazol-4-yl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.123353
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.627259
• LogD (pH = 7.4): 2.7650409
• Log P: 2.7678695
• 摩尔折射率: 95.5166 cm^3
• 极化性: 37.77795 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.9
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6