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

• ChemBase编号: 534927
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1c(onc1C)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C19H22N2O5/c1-11-15(12(2)26-20-11)7-21-8-16-14-5-4-13(24-3)6-17(14)25-10-19(16,9-21)18(22)23/h4-6,16H,7-10H2,1-3H3,(H,22,23)/t16-,19-/m1/s1
• InChIKey: VBXQWMWXAOQGCR-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(dimethyl-1,2-oxazol-4-yl)methyl]-11-methoxy-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-[(dimethyl-1,2-oxazol-4-yl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(3,5-dimethylisoxazol-4-yl)methyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2673223
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3598249
• LogD (pH = 7.4): -1.3648442
• Log P: -1.3585838
• 摩尔折射率: 94.9182 cm^3
• 极化性: 36.151604 Å^3
• 极化表面积: 85.03 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: 7
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.53
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 4