3-{[3-(dimethylamino)propyl]sulfamoyl}-N-[(3-methyloxetan-3-yl)methyl]benzamide

• ChemBase编号: 852306
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2(COC2)C)ccc1)NCCCN(C)C
• Canonical SMILES: CN(CCCNS(=O)(=O)c1cccc(c1)C(=O)NCC1(C)COC1)C
• InChI: InChI=1S/C17H27N3O4S/c1-17(12-24-13-17)11-18-16(21)14-6-4-7-15(10-14)25(22,23)19-8-5-9-20(2)3/h4,6-7,10,19H,5,8-9,11-13H2,1-3H3,(H,18,21)
• InChIKey: UYMACRNHKAVJMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(dimethylamino)propyl]sulfamoyl}-N-[(3-methyloxetan-3-yl)methyl]benzamide
• IUPAC传统名: 3-{[3-(dimethylamino)propyl]sulfamoyl}-N-[(3-methyloxetan-3-yl)methyl]benzamide
• 别名: 3-({[3-(dimethylamino)propyl]amino}sulfonyl)-N-[(3-methyloxetan-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.984085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.143372
• LogD (pH = 7.4): -1.7093518
• Log P: -0.19828516
• 摩尔折射率: 98.1538 cm^3
• 极化性: 38.37477 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.31
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8