benzyl({[1-(morpholin-4-yl)cycloheptyl]methyl}sulfamoyl)amine

• ChemBase编号: 450590
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: S(=O)(=O)(NCC1(N2CCOCC2)CCCCCC1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(NCc1ccccc1)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C19H31N3O3S/c23-26(24,20-16-18-8-4-3-5-9-18)21-17-19(10-6-1-2-7-11-19)22-12-14-25-15-13-22/h3-5,8-9,20-21H,1-2,6-7,10-17H2
• InChIKey: NLEVPKZTKMHTMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({[1-(morpholin-4-yl)cycloheptyl]methyl}sulfamoyl)amine
• IUPAC传统名: benzyl({[1-(morpholin-4-yl)cycloheptyl]methyl}sulfamoyl)amine
• 别名: N-benzyl-N'-[(1-morpholin-4-ylcycloheptyl)methyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.090573
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.73495865
• LogD (pH = 7.4): 2.0278912
• Log P: 2.1482732
• 摩尔折射率: 103.846 cm^3
• 极化性: 41.86489 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.25
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5