dimethyl({5-[4-(4-methylbenzenesulfonyl)piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl}methyl)amine

• ChemBase编号: 614549
• 分子式: C17H23N5O4S
• 平均质量: 393.46062
• 单一同位素质量: 393.14707524
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2nnc(o2)CN(C)C)CC1)c1ccc(cc1)C
• Canonical SMILES: CN(Cc1nnc(o1)C(=O)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C17H23N5O4S/c1-13-4-6-14(7-5-13)27(24,25)22-10-8-21(9-11-22)17(23)16-19-18-15(26-16)12-20(2)3/h4-7H,8-12H2,1-3H3
• InChIKey: UZZYUBGYTBMMHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({5-[4-(4-methylbenzenesulfonyl)piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl}methyl)amine
• IUPAC传统名: dimethyl({5-[4-(4-methylbenzenesulfonyl)piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl}methyl)amine
• 别名: N,N-dimethyl-1-[5-({4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}carbonyl)-1,3,4-oxadiazol-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.89807403
• LogD (pH = 7.4): -0.18214522
• Log P: -0.1582137
• 摩尔折射率: 102.3148 cm^3
• 极化性: 38.708942 Å^3
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.55
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 4