3-({[1-(ethoxymethyl)cyclopropyl]methyl}sulfamoyl)-N-(propan-2-yl)benzamide

• ChemBase编号: 623356
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(C)C)ccc1)NCC1(CC1)COCC
• Canonical SMILES: CCOCC1(CC1)CNS(=O)(=O)c1cccc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C17H26N2O4S/c1-4-23-12-17(8-9-17)11-18-24(21,22)15-7-5-6-14(10-15)16(20)19-13(2)3/h5-7,10,13,18H,4,8-9,11-12H2,1-3H3,(H,19,20)
• InChIKey: UPNOGZRTBYENEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(ethoxymethyl)cyclopropyl]methyl}sulfamoyl)-N-(propan-2-yl)benzamide
• IUPAC传统名: 3-({[1-(ethoxymethyl)cyclopropyl]methyl}sulfamoyl)-N-isopropylbenzamide
• 别名: 3-[({[1-(ethoxymethyl)cyclopropyl]methyl}amino)sulfonyl]-N-isopropylbenzamide

理论计算性质

JChem

• Acid pKa: 9.882009
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5283773
• LogD (pH = 7.4): 1.5271275
• Log P: 1.5283934
• 摩尔折射率: 93.8697 cm^3
• 极化性: 36.84532 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.31
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8