(2S)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2,3-dihydro-1H-indole-2-carboxamide

• ChemBase编号: 423125
• 分子式: C13H16N6OS
• 平均质量: 304.37074
• 单一同位素质量: 304.11063016
• SMILES: c1(n(nnn1)C)SCCNC(=O)[C@H]1Nc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1Cc2c(N1)cccc2)NCCSc1nnnn1C
• InChI: InChI=1S/C13H16N6OS/c1-19-13(16-17-18-19)21-7-6-14-12(20)11-8-9-4-2-3-5-10(9)15-11/h2-5,11,15H,6-8H2,1H3,(H,14,20)/t11-/m0/s1
• InChIKey: BEWQKLUGMSZMML-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2,3-dihydro-1H-indole-2-carboxamide
• IUPAC传统名: (2S)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2,3-dihydro-1H-indole-2-carboxamide
• 别名: (2S)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}indoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.939588
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8265212
• LogD (pH = 7.4): 0.8265536
• Log P: 0.826554
• 摩尔折射率: 96.1112 cm^3
• 极化性: 30.691948 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 0.17
• LOG S: -2.88
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5