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

• ChemBase编号: 654292
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: n1c(sc2c1ccc(C(=O)N[C@@H]1[C@H](Cc3onc(c3)C)COC1)c2)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C18H19N3O3S/c1-10-5-14(24-21-10)6-13-8-23-9-16(13)20-18(22)12-3-4-15-17(7-12)25-11(2)19-15/h3-5,7,13,16H,6,8-9H2,1-2H3,(H,20,22)/t13-,16+/m1/s1
• InChIKey: XHKSPDBGEFPBSI-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 2-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-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,3-benzothiazole-6-carboxamide
• 别名: 2-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: 14.732393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5292184
• LogD (pH = 7.4): 1.5297775
• Log P: 1.5297847
• 摩尔折射率: 94.332 cm^3
• 极化性: 36.75143 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 1.25
• LOG S: -2.87
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4