N-cyclopropyl-3-{ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]sulfamoyl}benzamide

• ChemBase编号: 454435
• 分子式: C16H22N2O5S
• 平均质量: 354.42128
• 单一同位素质量: 354.12494281
• SMILES: S(=O)(=O)(N([C@@H]1[C@@H](O)COC1)CC)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)C(=O)NC1CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C16H22N2O5S/c1-2-18(14-9-23-10-15(14)19)24(21,22)13-5-3-4-11(8-13)16(20)17-12-6-7-12/h3-5,8,12,14-15,19H,2,6-7,9-10H2,1H3,(H,17,20)/t14-,15-/m0/s1
• InChIKey: YTBMMAKADCXWER-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-3-{ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]sulfamoyl}benzamide
• 别名: N-cyclopropyl-3-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.554616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1342491
• LogD (pH = 7.4): 0.13424894
• Log P: 0.13424924
• 摩尔折射率: 88.6514 cm^3
• 极化性: 34.958736 Å^3
• 极化表面积: 95.94 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: 2
• Log P: 0.72
• LOG S: -2.4
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5