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

• ChemBase编号: 694102
• 分子式: C15H19N7O2S
• 平均质量: 361.42206
• 单一同位素质量: 361.13209388
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cc(N2C(=O)NCC2)c(cc1)C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C15H19N7O2S/c1-10-3-4-11(9-12(10)22-7-5-17-14(22)24)13(23)16-6-8-25-15-18-19-20-21(15)2/h3-4,9H,5-8H2,1-2H3,(H,16,23)(H,17,24)
• InChIKey: TXDNCBFWHJILAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.818494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.61533386
• LogD (pH = 7.4): 0.61533403
• Log P: 0.6153341
• 摩尔折射率: 108.6586 cm^3
• 极化性: 35.331505 Å^3
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.17
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 6