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

• ChemBase编号: 442116
• 分子式: C22H29N5O4S
• 平均质量: 459.56176
• 单一同位素质量: 459.19402543
• SMILES: c12c(nc(s1)NC(=O)CCC1CCCCC1)CC(C(=O)N(Cc1nonc1C)C)CC2=O
• Canonical SMILES: O=C(Nc1nc2c(s1)C(=O)CC(C2)C(=O)N(Cc1nonc1C)C)CCC1CCCCC1
• InChI: InChI=1S/C22H29N5O4S/c1-13-17(26-31-25-13)12-27(2)21(30)15-10-16-20(18(28)11-15)32-22(23-16)24-19(29)9-8-14-6-4-3-5-7-14/h14-15H,3-12H2,1-2H3,(H,23,24,29)
• InChIKey: SULSOKBFLPHOMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.673296
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0042171
• LogD (pH = 7.4): 2.0040002
• Log P: 2.00422
• 摩尔折射率: 120.518 cm^3
• 极化性: 45.205338 Å^3
• 极化表面积: 118.29 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: 7
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.83
• 极化表面积: 118.29 Å^2
• 可自由旋转的化学键: 7