N-(3,5-dimethoxyphenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]acetamide

• ChemBase编号: 451656
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c12nc(sc1CCCC2NCC(=O)Nc1cc(cc(c1)OC)OC)C
• Canonical SMILES: COc1cc(NC(=O)CNC2CCCc3c2nc(s3)C)cc(c1)OC
• InChI: InChI=1S/C18H23N3O3S/c1-11-20-18-15(5-4-6-16(18)25-11)19-10-17(22)21-12-7-13(23-2)9-14(8-12)24-3/h7-9,15,19H,4-6,10H2,1-3H3,(H,21,22)
• InChIKey: SZLHTPURJBKAQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethoxyphenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]acetamide
• IUPAC传统名: N-(3,5-dimethoxyphenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]acetamide
• 别名: N-(3,5-dimethoxyphenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.88
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.7338474
• LogD (pH = 7.4): 2.1119602
• Log P: 2.2652884
• 摩尔折射率: 97.9162 cm^3
• 极化性: 37.481586 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.838398
• 质子受体: 5