N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 837457
• 分子式: C15H19N3O4S2
• 平均质量: 369.45906
• 单一同位素质量: 369.0816981
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1cc2sc(nc2cc1)C)C
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)C(=O)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H19N3O4S2/c1-10-17-13-4-3-11(7-14(13)23-10)15(19)16-8-12-9-18(5-6-22-12)24(2,20)21/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,16,19)
• InChIKey: FNPONECNFYUCHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-methyl-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-methyl-1,3-benzothiazole-6-carboxamide
• 别名: 2-methyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.641331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.107865155
• LogD (pH = 7.4): -0.10730996
• Log P: -0.10730285
• 摩尔折射率: 90.1805 cm^3
• 极化性: 36.614994 Å^3
• 极化表面积: 88.6 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: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.47
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 3