2-[4-(1H-1,2,3-benzotriazole-5-carbonyl)morpholin-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylacetamide

• ChemBase编号: 378177
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C(CC(=O)N(CCN(C)C)C)COCC1
• Canonical SMILES: CN(CCN(C(=O)CC1COCCN1C(=O)c1ccc2c(c1)nn[nH]2)C)C
• InChI: InChI=1S/C18H26N6O3/c1-22(2)6-7-23(3)17(25)11-14-12-27-9-8-24(14)18(26)13-4-5-15-16(10-13)20-21-19-15/h4-5,10,14H,6-9,11-12H2,1-3H3,(H,19,20,21)
• InChIKey: MTYVGJGSYBFHAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-1,2,3-benzotriazole-5-carbonyl)morpholin-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylacetamide
• IUPAC传统名: 2-[4-(1H-1,2,3-benzotriazole-5-carbonyl)morpholin-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylacetamide
• 别名: 2-[4-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-3-morpholinyl]-N-[2-(dimethylamino)ethyl]-N-methylacetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: -1.16
• LOG S: -2.25
• 极化表面积: 94.66 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.013979
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0353975
• LogD (pH = 7.4): -1.3394264
• Log P: -0.9754767
• 摩尔折射率: 102.0933 cm^3
• 极化性: 39.577835 Å^3
• 极化表面积: 94.66 Å^2
• 可自由旋转的化学键: 6