5-({4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,3-oxazol-2-yl}methoxy)-2-methyl-1,3-benzothiazole

• ChemBase编号: 315663
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(C(=O)N2[C@H]3C[C@H](NC3)C2)nc(oc1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)N1C[C@@H]2C[C@H]1CN2
• InChI: InChI=1S/C18H18N4O3S/c1-10-20-14-5-13(2-3-16(14)26-10)24-9-17-21-15(8-25-17)18(23)22-7-11-4-12(22)6-19-11/h2-3,5,8,11-12,19H,4,6-7,9H2,1H3/t11-,12-/m0/s1
• InChIKey: RCVSVWDLRZQZSN-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,3-oxazol-2-yl}methoxy)-2-methyl-1,3-benzothiazole
• IUPAC传统名: 5-({4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,3-oxazol-2-yl}methoxy)-2-methyl-1,3-benzothiazole
• 别名: 5-({4-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-ylcarbonyl]-1,3-oxazol-2-yl}methoxy)-2-methyl-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2216868
• LogD (pH = 7.4): -1.2473365
• Log P: 0.9742795
• 摩尔折射率: 94.1736 cm^3
• 极化性: 37.61815 Å^3
• 极化表面积: 80.49 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: -0.9
• LOG S: -2.44
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4