2-benzamido-N-methyl-7-oxo-N-(propan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 355304
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c12c(nc(s1)NC(=O)c1ccccc1)CC(C(=O)N(C(C)C)C)CC2=O
• Canonical SMILES: CC(N(C(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccccc1)C)C
• InChI: InChI=1S/C19H21N3O3S/c1-11(2)22(3)18(25)13-9-14-16(15(23)10-13)26-19(20-14)21-17(24)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,20,21,24)
• InChIKey: YEIZKCSUNFMEMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzamido-N-methyl-7-oxo-N-(propan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 2-benzamido-N-isopropyl-N-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: 2-(benzoylamino)-N-isopropyl-N-methyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.04615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3589444
• LogD (pH = 7.4): 2.3589354
• Log P: 2.3589447
• 摩尔折射率: 100.9251 cm^3
• 极化性: 37.887444 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.91
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3