3-{[3-(dimethylamino)-2,2-dimethylpropyl]sulfamoyl}-N-(oxolan-3-yl)benzamide

• ChemBase编号: 342334
• 分子式: C18H29N3O4S
• 平均质量: 383.50556
• 单一同位素质量: 383.18787742
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCOC2)ccc1)NCC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CNS(=O)(=O)c1cccc(c1)C(=O)NC1COCC1)(C)C)C
• InChI: InChI=1S/C18H29N3O4S/c1-18(2,13-21(3)4)12-19-26(23,24)16-7-5-6-14(10-16)17(22)20-15-8-9-25-11-15/h5-7,10,15,19H,8-9,11-13H2,1-4H3,(H,20,22)
• InChIKey: FLBBOQRCVSMWHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(dimethylamino)-2,2-dimethylpropyl]sulfamoyl}-N-(oxolan-3-yl)benzamide
• IUPAC传统名: 3-{[3-(dimethylamino)-2,2-dimethylpropyl]sulfamoyl}-N-(oxolan-3-yl)benzamide
• 别名: 3-({[3-(dimethylamino)-2,2-dimethylpropyl]amino}sulfonyl)-N-(tetrahydrofuran-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.970552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5003164
• LogD (pH = 7.4): -1.0800356
• Log P: 0.45443806
• 摩尔折射率: 102.3416 cm^3
• 极化性: 40.2093 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 0.86
• LOG S: -2.73
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7