(2R,6R)-4-[(3-ethyl-1,2-oxazol-5-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: 767783
• 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)Cc1onc(c1)CC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1onc(c1)CC)C(=O)O
• InChI: InChI=1S/C19H22N2O5/c1-3-12-6-14(26-20-12)8-21-9-16-15-5-4-13(24-2)7-17(15)25-11-19(16,10-21)18(22)23/h4-7,16H,3,8-11H2,1-2H3,(H,22,23)/t16-,19-/m1/s1
• InChIKey: OOXQPSVXMIDIKB-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(3-ethyl-1,2-oxazol-5-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-[(3-ethyl-1,2-oxazol-5-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-ethylisoxazol-5-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: 3.1283991
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9373214
• LogD (pH = 7.4): -0.9529488
• Log P: -0.93676066
• 摩尔折射率: 94.2729 cm^3
• 极化性: 36.226368 Å^3
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.0
• LOG S: -5.59
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 5