(3S,7S)-5-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 737453
• 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)Cc3onc(c3)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O)Cc1onc(c1)C
• InChI: InChI=1S/C19H20N2O5/c1-12-6-15(26-20-12)7-17(22)21-9-14-10-25-16-5-3-2-4-13(16)8-19(14,11-21)18(23)24/h2-6,14H,7-11H2,1H3,(H,23,24)/t14-,19+/m0/s1
• InChIKey: CXHLQIQVKKJPRG-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-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-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-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-methylisoxazol-5-yl)acetyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1214643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47654292
• LogD (pH = 7.4): -2.1685274
• Log P: 0.91691345
• 摩尔折射率: 92.2195 cm^3
• 极化性: 35.260048 Å^3
• 极化表面积: 92.87 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: 1.69
• LOG S: -3.24
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 3