N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 860876
• 分子式: C17H17N3O2S2
• 平均质量: 359.46578
• 单一同位素质量: 359.0762188
• SMILES: c1(noc2c1CCCC2)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1noc2c1CCCC2)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C17H17N3O2S2/c1-20(9-11-10-24-16(18-11)14-7-4-8-23-14)17(21)15-12-5-2-3-6-13(12)22-19-15/h4,7-8,10H,2-3,5-6,9H2,1H3
• InChIKey: WCGDZNMPJCKWDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5046117
• LogD (pH = 7.4): 3.5046375
• Log P: 3.504638
• 摩尔折射率: 104.8038 cm^3
• 极化性: 35.698223 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 2.38
• LOG S: -3.85
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4