3-{methyl[2-(methylcarbamoyl)ethyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 844964
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCNC2)ccc1)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(S(=O)(=O)c1cccc(c1)C(=O)NC1CNCC1)C
• InChI: InChI=1S/C16H24N4O4S/c1-17-15(21)7-9-20(2)25(23,24)14-5-3-4-12(10-14)16(22)19-13-6-8-18-11-13/h3-5,10,13,18H,6-9,11H2,1-2H3,(H,17,21)(H,19,22)
• InChIKey: ZEAVCBHLNLSQBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[2-(methylcarbamoyl)ethyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: 3-{methyl[2-(methylcarbamoyl)ethyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• 别名: 3-({methyl[3-(methylamino)-3-oxopropyl]amino}sulfonyl)-N-pyrrolidin-3-ylbenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.013733
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.4163723
• LogD (pH = 7.4): -3.9950528
• Log P: -1.183527
• 摩尔折射率: 94.7783 cm^3
• 极化性: 37.084145 Å^3
• 极化表面积: 107.61 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: 5
• 质子供体: 3
• Log P: -0.52
• LOG S: -2.75
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 6