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

• ChemBase编号: 757278
• 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)N(CCc2ncon2)C)ccc1
• Canonical SMILES: NC1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)N(CCc1nocn1)C
• InChI: InChI=1S/C16H21N5O4S/c1-20(7-6-15-18-11-25-19-15)16(22)12-3-2-4-14(9-12)26(23,24)21-8-5-13(17)10-21/h2-4,9,11,13H,5-8,10,17H2,1H3
• InChIKey: MLOUXZMURXJDBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4199398
• LogD (pH = 7.4): -2.2274442
• Log P: -0.29757345
• 摩尔折射率: 96.8363 cm^3
• 极化性: 36.94134 Å^3
• 极化表面积: 122.63 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: 1
• Log P: -0.99
• LOG S: -2.43
• 极化表面积: 122.63 Å^2
• 可自由旋转的化学键: 5