2-(2H-1,2,3-benzotriazol-2-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 631842
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C19H22N6O2/c26-19(14-25-22-16-5-1-2-6-17(16)23-25)21-13-18(15-4-3-7-20-12-15)24-8-10-27-11-9-24/h1-7,12,18H,8-11,13-14H2,(H,21,26)
• InChIKey: OYLBUGVPYIJZQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.9547205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.41859654
• LogD (pH = 7.4): 0.7418485
• Log P: 0.74801177
• 摩尔折射率: 111.6192 cm^3
• 极化性: 39.886932 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.15
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6