3-{[(1R)-1-(2-fluorophenyl)ethyl]sulfamoyl}-N-[2-(methylamino)ethyl]benzamide

• ChemBase编号: 859522
• 分子式: C18H22FN3O3S
• 平均质量: 379.4489832
• 单一同位素质量: 379.1365908
• SMILES: S(=O)(=O)(N[C@@H](c1c(F)cccc1)C)c1cc(C(=O)NCCNC)ccc1
• Canonical SMILES: CNCCNC(=O)c1cccc(c1)S(=O)(=O)N[C@@H](c1ccccc1F)C
• InChI: InChI=1S/C18H22FN3O3S/c1-13(16-8-3-4-9-17(16)19)22-26(24,25)15-7-5-6-14(12-15)18(23)21-11-10-20-2/h3-9,12-13,20,22H,10-11H2,1-2H3,(H,21,23)/t13-/m1/s1
• InChIKey: UPHSVXUVTFXJJF-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R)-1-(2-fluorophenyl)ethyl]sulfamoyl}-N-[2-(methylamino)ethyl]benzamide
• IUPAC传统名: 3-{[(1R)-1-(2-fluorophenyl)ethyl]sulfamoyl}-N-[2-(methylamino)ethyl]benzamide
• 别名: 3-({[(1R)-1-(2-fluorophenyl)ethyl]amino}sulfonyl)-N-[2-(methylamino)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.042632
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.38402
• LogD (pH = 7.4): -0.3333067
• Log P: 1.3597779
• 摩尔折射率: 99.0599 cm^3
• 极化性: 38.45445 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.85
• LOG S: -3.55
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 7