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

• ChemBase编号: 646945
• 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)NCc1cc(c(cc1)OC)C)NC(C)C
• Canonical SMILES: COc1ccc(cc1C)CNc1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)N[C@H](c1ccccc1)C
• InChI: InChI=1S/C27H33N3O4S/c1-18(2)30-35(32,33)25-15-23(27(31)29-20(4)22-9-7-6-8-10-22)14-24(16-25)28-17-21-11-12-26(34-5)19(3)13-21/h6-16,18,20,28,30H,17H2,1-5H3,(H,29,31)/t20-/m0/s1
• InChIKey: JPBTXADHDDODPK-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-methoxy-3-methylphenyl)methyl]amino}-N-[(1S)-1-phenylethyl]-5-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC传统名: 3-(isopropylsulfamoyl)-5-{[(4-methoxy-3-methylphenyl)methyl]amino}-N-[(1S)-1-phenylethyl]benzamide
• 别名: 3-[(isopropylamino)sulfonyl]-5-[(4-methoxy-3-methylbenzyl)amino]-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): 4.3445973
• LogD (pH = 7.4): 4.3435903
• Log P: 4.3447013
• 摩尔折射率: 141.5973 cm^3
• 极化性: 54.08457 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.8
• LOG S: -7.0
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 7