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

• ChemBase编号: 422969
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: [C@@]12(CN(C(=O)c3cc(no3)C(C)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C20H22N2O5/c1-12(2)15-7-17(27-21-15)18(23)22-9-14-10-26-16-6-4-3-5-13(16)8-20(14,11-22)19(24)25/h3-7,12,14H,8-11H2,1-2H3,(H,24,25)/t14-,20+/m0/s1
• InChIKey: ZYGIGWFDCIISOJ-VBKZILBWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[3-(propan-2-yl)-1,2-oxazole-5-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-(3-isopropyl-1,2-oxazole-5-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-isopropylisoxazol-5-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

• Acid pKa: 4.0072775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6777443
• LogD (pH = 7.4): -0.9746281
• Log P: 2.1802702
• 摩尔折射率: 97.3695 cm^3
• 极化性: 36.892807 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: 1.36
• LOG S: -3.06
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 3