[(3S,7S)-5-(dimethyl-1,2-oxazole-4-carbonyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-3-yl]methanol

• ChemBase编号: 749344
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(C(=O)N2C[C@]3([C@@H](C2)COc2c(C3)cccc2)CO)c(onc1C)C
• Canonical SMILES: OC[C@]12Cc3ccccc3OC[C@@H]2CN(C1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C19H22N2O4/c1-12-17(13(2)25-20-12)18(23)21-8-15-9-24-16-6-4-3-5-14(16)7-19(15,10-21)11-22/h3-6,15,22H,7-11H2,1-2H3/t15-,19-/m0/s1
• InChIKey: VQVLNVAAJDMUHF-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: [(3S,7S)-5-(dimethyl-1,2-oxazole-4-carbonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• IUPAC传统名: [(3S,7S)-5-(dimethyl-1,2-oxazole-4-carbonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• 别名: [(3aS*,10aS*)-2-[(3,5-dimethylisoxazol-4-yl)carbonyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a(10H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.044778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74383515
• LogD (pH = 7.4): 0.7438444
• Log P: 0.7438445
• 摩尔折射率: 93.4978 cm^3
• 极化性: 35.04107 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.39
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 2