N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 458415
• 分子式: C19H20N2O4S
• 平均质量: 372.4381
• 单一同位素质量: 372.11437813
• SMILES: n1c(sc2c1ccc(C(=O)NCC(COc1cc(OC)ccc1)O)c2)C
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1ccc2c(c1)sc(n2)C)O
• InChI: InChI=1S/C19H20N2O4S/c1-12-21-17-7-6-13(8-18(17)26-12)19(23)20-10-14(22)11-25-16-5-3-4-15(9-16)24-2/h3-9,14,22H,10-11H2,1-2H3,(H,20,23)
• InChIKey: LRGLATPETJGQCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-methyl-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-methyl-1,3-benzothiazole-6-carboxamide
• 别名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-methyl-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.965626
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.166334
• LogD (pH = 7.4): 2.166889
• Log P: 2.1668963
• 摩尔折射率: 98.5224 cm^3
• 极化性: 39.158794 Å^3
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.05
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 7