2-amino-4-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 512762
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: n1c(sc2c1c(cc(C(=O)N[C@@H]1[C@H](Cc3onc(c3)C)COC1)c2)C)N
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C18H20N4O3S/c1-9-3-11(6-15-16(9)21-18(19)26-15)17(23)20-14-8-24-7-12(14)5-13-4-10(2)22-25-13/h3-4,6,12,14H,5,7-8H2,1-2H3,(H2,19,21)(H,20,23)/t12-,14+/m1/s1
• InChIKey: HJIJOEBHPPZMSQ-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.771522
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7432559
• LogD (pH = 7.4): 1.7750434
• Log P: 1.7754654
• 摩尔折射率: 99.1062 cm^3
• 极化性: 37.896214 Å^3
• 极化表面积: 103.27 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: 1.2
• LOG S: -2.94
• 极化表面积: 103.27 Å^2
• 可自由旋转的化学键: 4