2-amino-N-(2-methoxyethyl)-4-methyl-N-(thiophen-3-ylmethyl)-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 611559
• 分子式: C17H19N3O2S2
• 平均质量: 361.48166
• 单一同位素质量: 361.09186886
• SMILES: n1c(sc2c1c(cc(C(=O)N(Cc1cscc1)CCOC)c2)C)N
• Canonical SMILES: COCCN(C(=O)c1cc(C)c2c(c1)sc(n2)N)Cc1cscc1
• InChI: InChI=1S/C17H19N3O2S2/c1-11-7-13(8-14-15(11)19-17(18)24-14)16(21)20(4-5-22-2)9-12-3-6-23-10-12/h3,6-8,10H,4-5,9H2,1-2H3,(H2,18,19)
• InChIKey: SKGWWRFKWLFTLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(2-methoxyethyl)-4-methyl-N-(thiophen-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: 2-amino-N-(2-methoxyethyl)-4-methyl-N-(thiophen-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
• 别名: 2-amino-N-(2-methoxyethyl)-4-methyl-N-(3-thienylmethyl)-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.790245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2064714
• LogD (pH = 7.4): 3.2377346
• Log P: 3.2381492
• 摩尔折射率: 97.9773 cm^3
• 极化性: 37.659924 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.59
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 6