N-[(2S)-1-methoxypropan-2-yl]-3-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 737044
• 分子式: C17H25N3O5S
• 平均质量: 383.4625
• 单一同位素质量: 383.15149192
• SMILES: S(=O)(=O)(NCC(=O)N1CCCC1)c1cc(C(=O)N[C@H](COC)C)ccc1
• Canonical SMILES: COC[C@@H](NC(=O)c1cccc(c1)S(=O)(=O)NCC(=O)N1CCCC1)C
• InChI: InChI=1S/C17H25N3O5S/c1-13(12-25-2)19-17(22)14-6-5-7-15(10-14)26(23,24)18-11-16(21)20-8-3-4-9-20/h5-7,10,13,18H,3-4,8-9,11-12H2,1-2H3,(H,19,22)/t13-/m0/s1
• InChIKey: SUJNXMHSULFJSW-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-methoxypropan-2-yl]-3-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-[(2S)-1-methoxypropan-2-yl]-3-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfamoyl}benzamide
• 别名: N-[(1S)-2-methoxy-1-methylethyl]-3-{[(2-oxo-2-pyrrolidin-1-ylethyl)amino]sulfonyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.855324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.22895826
• LogD (pH = 7.4): -0.23028713
• Log P: -0.22894117
• 摩尔折射率: 97.7912 cm^3
• 极化性: 38.117584 Å^3
• 极化表面积: 104.81 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: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.39
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 7