2-(4-methoxybenzamido)-7-oxo-N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 314130
• 分子式: C25H25N3O4S
• 平均质量: 463.5487
• 单一同位素质量: 463.1565773
• SMILES: c12c(nc(s1)NC(=O)c1ccc(cc1)OC)CC(C(=O)NCCCc1ccccc1)CC2=O
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1sc2c(n1)CC(CC2=O)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C25H25N3O4S/c1-32-19-11-9-17(10-12-19)24(31)28-25-27-20-14-18(15-21(29)22(20)33-25)23(30)26-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,18H,5,8,13-15H2,1H3,(H,26,30)(H,27,28,31)
• InChIKey: IQXRYTFXEHOSRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxybenzamido)-7-oxo-N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 2-(4-methoxybenzamido)-7-oxo-N-(3-phenylpropyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: 2-[(4-methoxybenzoyl)amino]-7-oxo-N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.759757
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.661917
• LogD (pH = 7.4): 3.6618993
• Log P: 3.6619172
• 摩尔折射率: 127.2928 cm^3
• 极化性: 48.140293 Å^3
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.45
• LOG S: -5.56
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 7