3-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 580413
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(N1CC(CC1)N)c1cc(C(=O)NCc2nc(on2)CC)ccc1
• Canonical SMILES: CCc1onc(n1)CNC(=O)c1cccc(c1)S(=O)(=O)N1CCC(C1)N
• InChI: InChI=1S/C16H21N5O4S/c1-2-15-19-14(20-25-15)9-18-16(22)11-4-3-5-13(8-11)26(23,24)21-7-6-12(17)10-21/h3-5,8,12H,2,6-7,9-10,17H2,1H3,(H,18,22)
• InChIKey: TXHBOSXRRWVYHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• IUPAC传统名: 3-(3-aminopyrrolidin-1-ylsulfonyl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• 别名: 3-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.597104
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9594705
• LogD (pH = 7.4): -1.7669739
• Log P: 0.16289555
• 摩尔折射率: 96.3078 cm^3
• 极化性: 36.866062 Å^3
• 极化表面积: 131.42 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: 7
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.32
• 极化表面积: 131.42 Å^2
• 可自由旋转的化学键: 5