3-[(2-methoxyethyl)(pyridin-4-ylmethyl)sulfamoyl]-N,N-dimethylbenzamide

• ChemBase编号: 515601
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(N(Cc1ccncc1)CCOC)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: COCCN(S(=O)(=O)c1cccc(c1)C(=O)N(C)C)Cc1ccncc1
• InChI: InChI=1S/C18H23N3O4S/c1-20(2)18(22)16-5-4-6-17(13-16)26(23,24)21(11-12-25-3)14-15-7-9-19-10-8-15/h4-10,13H,11-12,14H2,1-3H3
• InChIKey: MXYOKJGDNDALDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methoxyethyl)(pyridin-4-ylmethyl)sulfamoyl]-N,N-dimethylbenzamide
• IUPAC传统名: 3-[(2-methoxyethyl)(pyridin-4-ylmethyl)sulfamoyl]-N,N-dimethylbenzamide
• 别名: 3-{[(2-methoxyethyl)(pyridin-4-ylmethyl)amino]sulfonyl}-N,N-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6751316
• LogD (pH = 7.4): 0.7828317
• Log P: 0.7844463
• 摩尔折射率: 100.3803 cm^3
• 极化性: 38.89798 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -1.17
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 7