(1S,3R)-3-benzenesulfonamido-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]cyclopentane-1-carboxamide

• ChemBase编号: 520372
• 分子式: C18H24N4O4S
• 平均质量: 392.47256
• 单一同位素质量: 392.15182627
• SMILES: S(=O)(=O)(N[C@H]1C[C@@H](C(=O)NCCc2nc(no2)CC)CC1)c1ccccc1
• Canonical SMILES: CCc1noc(n1)CCNC(=O)[C@H]1CC[C@H](C1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H24N4O4S/c1-2-16-20-17(26-21-16)10-11-19-18(23)13-8-9-14(12-13)22-27(24,25)15-6-4-3-5-7-15/h3-7,13-14,22H,2,8-12H2,1H3,(H,19,23)/t13-,14+/m0/s1
• InChIKey: WZZTZFANVDFTPK-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-benzenesulfonamido-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-benzenesulfonamido-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(phenylsulfonyl)amino]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.174912
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.926195
• LogD (pH = 7.4): 1.9255377
• Log P: 1.9262036
• 摩尔折射率: 100.991 cm^3
• 极化性: 39.202328 Å^3
• 极化表面积: 114.19 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: 6
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.73
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 7