N-methyl-5-({4-[(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)furan-2-carboxamide

• ChemBase编号: 700726
• 分子式: C17H15N5O4
• 平均质量: 353.3321
• 单一同位素质量: 353.11240399
• SMILES: n1(c(=O)oc2c1cccc2)Cc1nnn(c1)Cc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1nnc(c1)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C17H15N5O4/c1-18-16(23)15-7-6-12(25-15)10-21-8-11(19-20-21)9-22-13-4-2-3-5-14(13)26-17(22)24/h2-8H,9-10H2,1H3,(H,18,23)
• InChIKey: ZFGZSHCAHMGOIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({4-[(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-5-({4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-1,2,3-triazol-1-yl}methyl)furan-2-carboxamide
• 别名: N-methyl-5-({4-[(2-oxo-1,3-benzoxazol-3(2H)-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.070368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8276576
• LogD (pH = 7.4): 0.8276591
• Log P: 0.82765913
• 摩尔折射率: 101.587 cm^3
• 极化性: 33.698456 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.11
• 极化表面积: 108.09 Å^2
• 可自由旋转的化学键: 5