(3S,7S)-5-(dimethyl-1,2-oxazole-4-carbonyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 784754
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: [C@@]12(CN(C(=O)c3c(onc3C)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: Cc1onc(c1C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O)C
• InChI: InChI=1S/C19H20N2O5/c1-11-16(12(2)26-20-11)17(22)21-8-14-9-25-15-6-4-3-5-13(15)7-19(14,10-21)18(23)24/h3-6,14H,7-10H2,1-2H3,(H,23,24)/t14-,19+/m0/s1
• InChIKey: YEBXVVOHNKRDLW-IFXJQAMLSA-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(10),11,13-triene-3-carboxylic acid
• 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(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[(3,5-dimethylisoxazol-4-yl)carbonyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1188667
• LogD (pH = 7.4): -1.8289078
• Log P: 1.2163082
• 摩尔折射率: 93.4403 cm^3
• 极化性: 34.98777 Å^3
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 4.182906

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.78
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 2