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

• ChemBase编号: 632661
• 分子式: C24H30N4O3S
• 平均质量: 454.585
• 单一同位素质量: 454.20386184
• SMILES: c12c(nc(NC(=O)c3c(c(ccc3)C)C)s1)CC(C(=O)NCC1N(C)CCCC1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cccc(c1C)C)NCC1CCCCN1C
• InChI: InChI=1S/C24H30N4O3S/c1-14-7-6-9-18(15(14)2)23(31)27-24-26-19-11-16(12-20(29)21(19)32-24)22(30)25-13-17-8-4-5-10-28(17)3/h6-7,9,16-17H,4-5,8,10-13H2,1-3H3,(H,25,30)(H,26,27,31)
• InChIKey: OHSNAGUNWNDFQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.179872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2197479
• LogD (pH = 7.4): 2.8980243
• Log P: 3.317506
• 摩尔折射率: 126.7747 cm^3
• 极化性: 47.72368 Å^3
• 极化表面积: 91.4 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: 5
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.19
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5