2-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 588223
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(nc(cs1)CNC(=O)c1cc2oc(nc2cc1)C)N1CCCC1
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H18N4O2S/c1-11-19-14-5-4-12(8-15(14)23-11)16(22)18-9-13-10-24-17(20-13)21-6-2-3-7-21/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,18,22)
• InChIKey: HWANETDBJKVOLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,3-benzoxazole-6-carboxamide
• 别名: 2-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.238903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1796913
• LogD (pH = 7.4): 2.1800706
• Log P: 2.1800756
• 摩尔折射率: 91.8806 cm^3
• 极化性: 35.41848 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 1.07
• LOG S: -2.61
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4