N-{7-oxo-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}thiophene-2-carboxamide

• ChemBase编号: 680465
• 分子式: C23H23N5O3S2
• 平均质量: 481.59042
• 单一同位素质量: 481.12423162
• SMILES: c12c(nc(s1)NC(=O)c1sccc1)CC(C(=O)N1CCN(Cc3ncccc3)CC1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cccs1)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H23N5O3S2/c29-18-13-15(12-17-20(18)33-23(25-17)26-21(30)19-5-3-11-32-19)22(31)28-9-7-27(8-10-28)14-16-4-1-2-6-24-16/h1-6,11,15H,7-10,12-14H2,(H,25,26,30)
• InChIKey: SLUMWUDCMPMSCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{7-oxo-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-{7-oxo-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-5,6-dihydro-4H-1,3-benzothiazol-2-yl}thiophene-2-carboxamide
• 别名: N-(7-oxo-5-{[4-(2-pyridinylmethyl)-1-piperazinyl]carbonyl}-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 10.308966
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8234272
• LogD (pH = 7.4): 1.9317447
• Log P: 1.9338351
• 摩尔折射率: 126.6312 cm^3
• 极化性: 47.933872 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.36
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5