N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 474616
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)scc2)Cc1noc2c1CCCC2
• InChI: InChI=1S/C15H16N4O2S/c1-18(8-11-10-4-2-3-5-13(10)21-17-11)14(20)12-9-19-6-7-22-15(19)16-12/h6-7,9H,2-5,8H2,1H3
• InChIKey: UUHGDSRIEXJJIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8638991
• LogD (pH = 7.4): 1.8639314
• Log P: 1.8639318
• 摩尔折射率: 95.0583 cm^3
• 极化性: 30.649654 Å^3
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.41
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 3