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

• ChemBase编号: 483193
• 分子式: C24H30N4O4S
• 平均质量: 470.5844
• 单一同位素质量: 470.19877646
• SMILES: c12c(nc(NC(=O)c3c(c(ccc3)C)C)s1)CC(C(=O)NCCCN1CCOCC1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cccc(c1C)C)NCCCN1CCOCC1
• InChI: InChI=1S/C24H30N4O4S/c1-15-5-3-6-18(16(15)2)23(31)27-24-26-19-13-17(14-20(29)21(19)33-24)22(30)25-7-4-8-28-9-11-32-12-10-28/h3,5-6,17H,4,7-14H2,1-2H3,(H,25,30)(H,26,27,31)
• InChIKey: FMQXQBIWNKZRIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.180898
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3822552
• LogD (pH = 7.4): 2.2153363
• Log P: 2.2488322
• 摩尔折射率: 128.9024 cm^3
• 极化性: 48.44126 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.62
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 7