N,N-dimethyl-3-{methyl[1-(4-methylpyridin-2-yl)propan-2-yl]sulfamoyl}benzamide

• ChemBase编号: 698527
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S(=O)(=O)(N(C(Cc1nccc(c1)C)C)C)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: Cc1ccnc(c1)CC(N(S(=O)(=O)c1cccc(c1)C(=O)N(C)C)C)C
• InChI: InChI=1S/C19H25N3O3S/c1-14-9-10-20-17(11-14)12-15(2)22(5)26(24,25)18-8-6-7-16(13-18)19(23)21(3)4/h6-11,13,15H,12H2,1-5H3
• InChIKey: AEACERIOXOWABQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{methyl[1-(4-methylpyridin-2-yl)propan-2-yl]sulfamoyl}benzamide
• IUPAC传统名: N,N-dimethyl-3-{methyl[1-(4-methylpyridin-2-yl)propan-2-yl]sulfamoyl}benzamide
• 别名: N,N-dimethyl-3-({methyl[1-methyl-2-(4-methylpyridin-2-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): 1.8829488
• LogD (pH = 7.4): 2.0767107
• Log P: 2.079903
• 摩尔折射率: 102.974 cm^3
• 极化性: 39.94658 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: 1.55
• LOG S: -1.96
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5