N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-2-(pyridine-4-amido)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 478552
• 分子式: C24H24N4O6S
• 平均质量: 496.53556
• 单一同位素质量: 496.14165551
• SMILES: c12c(nc(s1)NC(=O)c1ccncc1)CC(C(=O)NCC(COc1cc(OC)ccc1)O)CC2=O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccncc1)O
• InChI: InChI=1S/C24H24N4O6S/c1-33-17-3-2-4-18(11-17)34-13-16(29)12-26-22(31)15-9-19-21(20(30)10-15)35-24(27-19)28-23(32)14-5-7-25-8-6-14/h2-8,11,15-16,29H,9-10,12-13H2,1H3,(H,26,31)(H,27,28,32)
• InChIKey: GALGPYVSQGWLJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-2-(pyridine-4-amido)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-2-(pyridine-4-amido)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(isonicotinoylamino)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.197879
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.0000501
• LogD (pH = 7.4): 1.0001882
• Log P: 1.0002565
• 摩尔折射率: 127.682 cm^3
• 极化性: 48.64205 Å^3
• 极化表面积: 139.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: 1.08
• LOG S: -4.1
• 极化表面积: 139.74 Å^2
• 可自由旋转的化学键: 8