5-(propan-2-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 338006
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(noc(c1)C(C)C)C(=O)NCc1nc2c(s1)CCCC2
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C15H19N3O2S/c1-9(2)12-7-11(18-20-12)15(19)16-8-14-17-10-5-3-4-6-13(10)21-14/h7,9H,3-6,8H2,1-2H3,(H,16,19)
• InChIKey: YOUKPPSDKZWDEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.77
• LOG S: -3.79
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.7996454
• LogD (pH = 7.4): 2.8000445
• Log P: 2.8000565
• 摩尔折射率: 81.3929 cm^3
• 极化性: 30.355682 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.154228
• 质子受体: 3
• 质子供体: 1