N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 519787
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCCCn1nnc2c1cccc2)C
• InChI: InChI=1S/C16H19N5O2/c1-3-14-18-11(2)15(23-14)16(22)17-9-6-10-21-13-8-5-4-7-12(13)19-20-21/h4-5,7-8H,3,6,9-10H2,1-2H3,(H,17,22)
• InChIKey: QQRUUFCWGSOQBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.944991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1778135
• LogD (pH = 7.4): 1.1778183
• Log P: 1.1778184
• 摩尔折射率: 96.4496 cm^3
• 极化性: 33.088036 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.77
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6