N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 758802
• 分子式: C17H17N3O2S2
• 平均质量: 359.46578
• 单一同位素质量: 359.0762188
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1csc(n1)c1cccs1)Cc1noc2c1CCCC2
• InChI: InChI=1S/C17H17N3O2S2/c1-20(9-12-11-5-2-3-6-14(11)22-19-12)17(21)13-10-24-16(18-13)15-7-4-8-23-15/h4,7-8,10H,2-3,5-6,9H2,1H3
• InChIKey: BNRKDFNKUCRHAE-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)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5046368
• LogD (pH = 7.4): 3.504638
• Log P: 3.504638
• 摩尔折射率: 104.8038 cm^3
• 极化性: 35.702534 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