N-(2-ethoxyethyl)-3-{[(3-hydroxypyrrolidin-3-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 751245
• 分子式: C16H25N3O5S
• 平均质量: 371.4518
• 单一同位素质量: 371.15149192
• SMILES: S(=O)(=O)(NCC1(CCNC1)O)c1cc(C(=O)NCCOCC)ccc1
• Canonical SMILES: CCOCCNC(=O)c1cccc(c1)S(=O)(=O)NCC1(O)CNCC1
• InChI: InChI=1S/C16H25N3O5S/c1-2-24-9-8-18-15(20)13-4-3-5-14(10-13)25(22,23)19-12-16(21)6-7-17-11-16/h3-5,10,17,19,21H,2,6-9,11-12H2,1H3,(H,18,20)
• InChIKey: NQMKZVGFWUZNGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethoxyethyl)-3-{[(3-hydroxypyrrolidin-3-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-(2-ethoxyethyl)-3-{[(3-hydroxypyrrolidin-3-yl)methyl]sulfamoyl}benzamide
• 别名: N-(2-ethoxyethyl)-3-({[(3-hydroxypyrrolidin-3-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.767946
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -4.22618
• LogD (pH = 7.4): -3.7487686
• Log P: -1.7733372
• 摩尔折射率: 94.3527 cm^3
• 极化性: 37.200497 Å^3
• 极化表面积: 116.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.45
• LOG S: -2.83
• 极化表面积: 116.76 Å^2
• 可自由旋转的化学键: 8