[(2S,6S)-4-[(dimethyl-1,2-oxazol-4-yl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 626081
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(Cc2c(onc2C)C)C1)CO
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1c(C)noc1C)CO
• InChI: InChI=1S/C19H24N2O4/c1-12-16(13(2)25-20-12)7-21-8-17-15-5-4-14(23-3)6-18(15)24-11-19(17,9-21)10-22/h4-6,17,22H,7-11H2,1-3H3/t17-,19-/m1/s1
• InChIKey: RYIQDLGDJZAXDA-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-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-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-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-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[(3,5-dimethylisoxazol-4-yl)methyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.97803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8291196
• LogD (pH = 7.4): -0.05804994
• Log P: 0.89935964
• 摩尔折射率: 94.9757 cm^3
• 极化性: 36.143307 Å^3
• 极化表面积: 67.96 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: 1.36
• LOG S: -1.86
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 4