2-[(3-methoxyphenyl)amino]-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}butanamide

• ChemBase编号: 609799
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: c1(n(nnn1)C)SCCNC(=O)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: CCC(C(=O)NCCSc1nnnn1C)Nc1cccc(c1)OC
• InChI: InChI=1S/C15H22N6O2S/c1-4-13(17-11-6-5-7-12(10-11)23-3)14(22)16-8-9-24-15-18-19-20-21(15)2/h5-7,10,13,17H,4,8-9H2,1-3H3,(H,16,22)
• InChIKey: JBKCEGJZROEJCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)amino]-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}butanamide
• IUPAC传统名: 2-[(3-methoxyphenyl)amino]-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}butanamide
• 别名: 2-[(3-methoxyphenyl)amino]-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}butanamide

理论计算性质

JChem

• Acid pKa: 14.983718
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5082088
• LogD (pH = 7.4): 1.5083231
• Log P: 1.5083245
• 摩尔折射率: 108.5374 cm^3
• 极化性: 35.785755 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.46
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 9