(benzylsulfamoyl)[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]amine

• ChemBase编号: 690765
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=S(=O)(NCc1ccccc1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C18H23N3O2S/c22-24(23,20-15-16-7-2-1-3-8-16)19-12-14-21-13-6-10-17-9-4-5-11-18(17)21/h1-5,7-9,11,19-20H,6,10,12-15H2
• InChIKey: PTRTUCKFVNSFII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]amine
• IUPAC传统名: (benzylsulfamoyl)[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]amine
• 别名: N-benzyl-N'-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.670093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5687115
• LogD (pH = 7.4): 2.5744603
• Log P: 2.5747433
• 摩尔折射率: 97.6758 cm^3
• 极化性: 38.13725 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.39
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5