1-(1,3-benzothiazol-5-yl)-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea

• ChemBase编号: 436435
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCCC2)COC1)Nc1cc2ncsc2cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)ncs2)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C16H20N4O2S/c21-16(18-11-3-4-15-12(7-11)17-10-23-15)19-13-8-22-9-14(13)20-5-1-2-6-20/h3-4,7,10,13-14H,1-2,5-6,8-9H2,(H2,18,19,21)/t13-,14-/m0/s1
• InChIKey: CLUVNAWGAAGYRX-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-benzothiazol-5-yl)-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• IUPAC传统名: 1-(1,3-benzothiazol-5-yl)-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• 别名: N-1,3-benzothiazol-5-yl-N'-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.005406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.87867403
• LogD (pH = 7.4): 0.8829498
• Log P: 1.5667883
• 摩尔折射率: 89.5401 cm^3
• 极化性: 35.293945 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.45
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 3