N,N-dimethyl-3-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 630772
• 分子式: C16H21N3O3S2
• 平均质量: 367.48624
• 单一同位素质量: 367.10243355
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C)C)ccc1)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)N(CCc1scnc1C)C)C
• InChI: InChI=1S/C16H21N3O3S2/c1-12-15(23-11-17-12)8-9-19(4)24(21,22)14-7-5-6-13(10-14)16(20)18(2)3/h5-7,10-11H,8-9H2,1-4H3
• InChIKey: PBMTZMMXGOOHFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N,N-dimethyl-3-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]sulfamoyl}benzamide
• 别名: N,N-dimethyl-3-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2600302
• LogD (pH = 7.4): 1.2603537
• Log P: 1.2603579
• 摩尔折射率: 95.9431 cm^3
• 极化性: 36.828945 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.66
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5