(3R,4S)-4-[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]oxolan-3-ol

• ChemBase编号: 739958
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C19H23N3O4/c23-17-13-25-12-16(17)21-7-4-8-22(10-9-21)19(24)15-11-18(26-20-15)14-5-2-1-3-6-14/h1-3,5-6,11,16-17,23H,4,7-10,12-13H2/t16-,17-/m0/s1
• InChIKey: STNRRQPDPATVIH-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]oxolan-3-ol
• 别名: (3R*,4S*)-4-{4-[(5-phenyl-3-isoxazolyl)carbonyl]-1,4-diazepan-1-yl}tetrahydro-3-furanol

理论计算性质

JChem

• Acid pKa: 13.744322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7237046
• LogD (pH = 7.4): 0.58322585
• Log P: 0.70687145
• 摩尔折射率: 96.6362 cm^3
• 极化性: 38.0715 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.23
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 3