(2R,6R)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 565648
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1cc(no1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)Cc1onc(c1)c1ccccc1)cccc3
• InChI: InChI=1S/C22H20N2O4/c25-21(26)22-13-24(12-18(22)17-8-4-5-9-20(17)27-14-22)11-16-10-19(23-28-16)15-6-2-1-3-7-15/h1-10,18H,11-14H2,(H,25,26)/t18-,22-/m1/s1
• InChIKey: XCEUOQNUJYDKRM-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(3-phenylisoxazol-5-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4063115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41931346
• LogD (pH = 7.4): 0.4166991
• Log P: 0.42113787
• 摩尔折射率: 103.3555 cm^3
• 极化性: 40.996334 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.82
• LOG S: -6.42
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4