N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 842782
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: n1nc2c(n1C)ccc(C(=O)N[C@@H]1[C@H](COC1)OCC)c2
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C14H18N4O3/c1-3-21-13-8-20-7-11(13)15-14(19)9-4-5-12-10(6-9)16-17-18(12)2/h4-6,11,13H,3,7-8H2,1-2H3,(H,15,19)/t11-,13-/m0/s1
• InChIKey: JHAGPIOQTLUPIL-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1-methyl-1,2,3-benzotriazole-5-carboxamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.565592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.71013975
• LogD (pH = 7.4): 0.7101407
• Log P: 0.7101407
• 摩尔折射率: 87.4562 cm^3
• 极化性: 30.092575 Å^3
• 极化表面积: 78.27 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: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.71
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4