[(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)sulfamoyl]diethylamine

• ChemBase编号: 395764
• 分子式: C14H22N2O3S
• 平均质量: 298.40108
• 单一同位素质量: 298.13511357
• SMILES: S(=O)(=O)(NCC1Cc2c(OC1)cccc2)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)NCC1COc2c(C1)cccc2)CC
• InChI: InChI=1S/C14H22N2O3S/c1-3-16(4-2)20(17,18)15-10-12-9-13-7-5-6-8-14(13)19-11-12/h5-8,12,15H,3-4,9-11H2,1-2H3
• InChIKey: VBMKCMUDBLLTBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)sulfamoyl]diethylamine
• IUPAC传统名: [(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)sulfamoyl]diethylamine
• 别名: N'-(3,4-dihydro-2H-chromen-3-ylmethyl)-N,N-diethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.927361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1817975
• LogD (pH = 7.4): 1.1816857
• Log P: 1.1817999
• 摩尔折射率: 79.5009 cm^3
• 极化性: 31.851652 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.29
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4