N-ethyl-N-methyl-3-{[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]sulfamoyl}benzamide

• ChemBase编号: 436441
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](N2CCCC2)COC1)c1cc(C(=O)N(CC)C)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)N[C@H]1COC[C@@H]1N1CCCC1)C
• InChI: InChI=1S/C18H27N3O4S/c1-3-20(2)18(22)14-7-6-8-15(11-14)26(23,24)19-16-12-25-13-17(16)21-9-4-5-10-21/h6-8,11,16-17,19H,3-5,9-10,12-13H2,1-2H3/t16-,17-/m0/s1
• InChIKey: NNKUUEVRNQESSP-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-3-{[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]sulfamoyl}benzamide
• IUPAC传统名: N-ethyl-N-methyl-3-{[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]sulfamoyl}benzamide
• 别名: N-ethyl-N-methyl-3-({[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.859772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.71363485
• LogD (pH = 7.4): 0.6400428
• Log P: 0.7832287
• 摩尔折射率: 100.708 cm^3
• 极化性: 39.49036 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.14
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5