3-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-methyl-1-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)urea

• ChemBase编号: 595555
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)C)Nc1ccc(SCCc2ncccc2)cc1
• Canonical SMILES: O[C@H]1COC[C@@H]1N(C(=O)Nc1ccc(cc1)SCCc1ccccn1)C
• InChI: InChI=1S/C19H23N3O3S/c1-22(17-12-25-13-18(17)23)19(24)21-15-5-7-16(8-6-15)26-11-9-14-4-2-3-10-20-14/h2-8,10,17-18,23H,9,11-13H2,1H3,(H,21,24)/t17-,18-/m0/s1
• InChIKey: HDSOXBBYBLMFPL-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-methyl-1-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)urea
• IUPAC传统名: 3-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-methyl-1-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)urea
• 别名: N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N-methyl-N'-{4-[(2-pyridin-2-ylethyl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.247818
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6152098
• LogD (pH = 7.4): 1.880575
• Log P: 1.8854189
• 摩尔折射率: 103.5393 cm^3
• 极化性: 39.645473 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -1.53
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6