3-(1,3-benzothiazol-6-yl)-1-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]urea

• ChemBase编号: 598947
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: C(=O)(N[C@@H]1[C@H](Cc2onc(c2)C)COC1)Nc1cc2scnc2cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)scn2)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H18N4O3S/c1-10-4-13(24-21-10)5-11-7-23-8-15(11)20-17(22)19-12-2-3-14-16(6-12)25-9-18-14/h2-4,6,9,11,15H,5,7-8H2,1H3,(H2,19,20,22)/t11-,15+/m1/s1
• InChIKey: QELJUPDMQHRKCX-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-benzothiazol-6-yl)-1-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]urea
• IUPAC传统名: 3-(1,3-benzothiazol-6-yl)-1-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]urea
• 别名: N-1,3-benzothiazol-6-yl-N'-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}urea

理论计算性质

JChem

• Acid pKa: 13.112218
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.460073
• LogD (pH = 7.4): 1.4602414
• Log P: 1.4602444
• 摩尔折射率: 94.3526 cm^3
• 极化性: 36.341503 Å^3
• 极化表面积: 89.28 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: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.76
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 4