(3S,4S)-3-hydroxy-4-(2-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H-imidazol-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 668699
• 分子式: C19H16N2O4S
• 平均质量: 368.40634
• 单一同位素质量: 368.083078
• SMILES: S1(=O)(=O)C[C@@H](n2c(c3c4oc5c(c4ccc3)cccc5)ncc2)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1n1ccnc1c1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C19H16N2O4S/c22-16-11-26(23,24)10-15(16)21-9-8-20-19(21)14-6-3-5-13-12-4-1-2-7-17(12)25-18(13)14/h1-9,15-16,22H,10-11H2/t15-,16-/m1/s1
• InChIKey: RHUSHKCFAADFLI-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-(2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H-imidazol-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-hydroxy-4-(2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}imidazol-1-yl)-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-(2-dibenzo[b,d]furan-4-yl-1H-imidazol-1-yl)tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.543496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0027672
• LogD (pH = 7.4): 1.3627849
• Log P: 1.3710123
• 摩尔折射率: 105.4144 cm^3
• 极化性: 40.742107 Å^3
• 极化表面积: 85.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -4.45
• 极化表面积: 85.33 Å^2
• 可自由旋转的化学键: 2