2-(2,3-dimethylbenzamido)-N-[2-methyl-2-(morpholin-4-yl)propyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 381050
• 分子式: C25H32N4O4S
• 平均质量: 484.61098
• 单一同位素质量: 484.21442652
• SMILES: c12c(nc(NC(=O)c3c(c(ccc3)C)C)s1)CC(C(=O)NCC(N1CCOCC1)(C)C)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cccc(c1C)C)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C25H32N4O4S/c1-15-6-5-7-18(16(15)2)23(32)28-24-27-19-12-17(13-20(30)21(19)34-24)22(31)26-14-25(3,4)29-8-10-33-11-9-29/h5-7,17H,8-14H2,1-4H3,(H,26,31)(H,27,28,32)
• InChIKey: TUIQDDIHKSFWMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethylbenzamido)-N-[2-methyl-2-(morpholin-4-yl)propyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 2-(2,3-dimethylbenzamido)-N-[2-methyl-2-(morpholin-4-yl)propyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: 2-[(2,3-dimethylbenzoyl)amino]-N-[2-methyl-2-(4-morpholinyl)propyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.17972
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2925699
• LogD (pH = 7.4): 2.8703165
• Log P: 2.8860242
• 摩尔折射率: 133.094 cm^3
• 极化性: 50.275707 Å^3
• 极化表面积: 100.63 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: 2
• Log P: 2.8
• LOG S: -3.8
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6