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

• ChemBase编号: 371612
• 分子式: C16H25N7OS
• 平均质量: 363.481
• 单一同位素质量: 363.18412946
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NC1c2nc(sc2CCC1)C
• Canonical SMILES: O=C(NC1CCCc2c1nc(s2)C)Cn1nnnc1CN(C(C)C)C
• InChI: InChI=1S/C16H25N7OS/c1-10(2)22(4)8-14-19-20-21-23(14)9-15(24)18-12-6-5-7-13-16(12)17-11(3)25-13/h10,12H,5-9H2,1-4H3,(H,18,24)
• InChIKey: JUJSLZVZLQKZEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.731584
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.16108973
• LogD (pH = 7.4): 0.84320736
• Log P: 0.89659876
• 摩尔折射率: 109.3097 cm^3
• 极化性: 36.768723 Å^3
• 极化表面积: 88.83 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: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.22
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6