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

• ChemBase编号: 404643
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CNC1c2nc(sc2CCC1)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)NCC(=O)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H19N5OS/c1-10-19-16-13(7-4-8-14(16)24-10)18-9-15(23)22-17-20-11-5-2-3-6-12(11)21-17/h2-3,5-6,13,18H,4,7-9H2,1H3,(H2,20,21,22,23)
• InChIKey: TZZBHSGDYHDLPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.556942
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0257852
• LogD (pH = 7.4): 2.3956776
• Log P: 2.5511389
• 摩尔折射率: 93.3736 cm^3
• 极化性: 36.737366 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.54
• LOG S: -3.86
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4