4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]benzamide

• ChemBase编号: 386613
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: n1(c(nnn1)CNC(=O)c1cc(N2C(=O)NCC2)c(cc1)C)c1ccccc1
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C19H19N7O2/c1-13-7-8-14(11-16(13)25-10-9-20-19(25)28)18(27)21-12-17-22-23-24-26(17)15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3,(H,20,28)(H,21,27)
• InChIKey: GDRRWTONBYBXRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.82
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.02

JChem

• 摩尔折射率: 105.5321 cm^3
• 极化性: 38.84082 Å^3
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.562468
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2164294
• LogD (pH = 7.4): 1.2164295
• Log P: 1.2164295