3-{[(4-ethoxyphenyl)methyl]amino}-N-[(1S)-1-phenylethyl]-5-[(propan-2-yl)sulfamoyl]benzamide

• ChemBase编号: 499232
• 分子式: C27H33N3O4S
• 平均质量: 495.63362
• 单一同位素质量: 495.21917755
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@H](c2ccccc2)C)cc(c1)NCc1ccc(cc1)OCC)NC(C)C
• Canonical SMILES: CCOc1ccc(cc1)CNc1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)N[C@H](c1ccccc1)C
• InChI: InChI=1S/C27H33N3O4S/c1-5-34-25-13-11-21(12-14-25)18-28-24-15-23(16-26(17-24)35(32,33)30-19(2)3)27(31)29-20(4)22-9-7-6-8-10-22/h6-17,19-20,28,30H,5,18H2,1-4H3,(H,29,31)/t20-/m0/s1
• InChIKey: GDLBVPPHAHIXLR-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-ethoxyphenyl)methyl]amino}-N-[(1S)-1-phenylethyl]-5-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC传统名: 3-{[(4-ethoxyphenyl)methyl]amino}-5-(isopropylsulfamoyl)-N-[(1S)-1-phenylethyl]benzamide
• 别名: 3-[(4-ethoxybenzyl)amino]-5-[(isopropylamino)sulfonyl]-N-[(1S)-1-phenylethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.939215
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.187984
• LogD (pH = 7.4): 4.186977
• Log P: 4.188088
• 摩尔折射率: 141.3047 cm^3
• 极化性: 54.160423 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.83
• LOG S: -6.89
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 7