N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 583548
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C19H21N5O2S/c1-23(13-14-4-5-16-17(11-14)22-27-21-16)19(25)18(15-3-2-6-20-12-15)24-7-9-26-10-8-24/h2-6,11-12,18H,7-10,13H2,1H3
• InChIKey: LIKMBKWBMUGOBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-morpholin-4-yl-2-pyridin-3-ylacetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 0.64
• LOG S: -1.24

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5382943
• LogD (pH = 7.4): 1.6748805
• Log P: 1.676921
• 摩尔折射率: 104.0588 cm^3
• 极化性: 40.91263 Å^3
• 极化表面积: 71.45 Å^2