3-[(2,2-dimethyloxan-4-yl)(ethyl)sulfamoyl]-N-propylbenzamide

• ChemBase编号: 862902
• 分子式: C19H30N2O4S
• 平均质量: 382.5175
• 单一同位素质量: 382.19262845
• SMILES: S(=O)(=O)(N(C1CC(OCC1)(C)C)CC)c1cc(C(=O)NCCC)ccc1
• Canonical SMILES: CCCNC(=O)c1cccc(c1)S(=O)(=O)N(C1CCOC(C1)(C)C)CC
• InChI: InChI=1S/C19H30N2O4S/c1-5-11-20-18(22)15-8-7-9-17(13-15)26(23,24)21(6-2)16-10-12-25-19(3,4)14-16/h7-9,13,16H,5-6,10-12,14H2,1-4H3,(H,20,22)
• InChIKey: CSBTVPQCPSHITH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,2-dimethyloxan-4-yl)(ethyl)sulfamoyl]-N-propylbenzamide
• IUPAC传统名: 3-[(2,2-dimethyloxan-4-yl)(ethyl)sulfamoyl]-N-propylbenzamide
• 别名: 3-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)(ethyl)amino]sulfonyl}-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 14.011538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.995421
• LogD (pH = 7.4): 1.995421
• Log P: 1.9954212
• 摩尔折射率: 103.5381 cm^3
• 极化性: 40.51545 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.84
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6