2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]acetamide

• ChemBase编号: 840810
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(nnn[nH]1)c1c(NC(=O)C(c2cc(ccc2)C)N(C)C)cccc1
• Canonical SMILES: Cc1cccc(c1)C(C(=O)Nc1ccccc1c1[nH]nnn1)N(C)C
• InChI: InChI=1S/C18H20N6O/c1-12-7-6-8-13(11-12)16(24(2)3)18(25)19-15-10-5-4-9-14(15)17-20-22-23-21-17/h4-11,16H,1-3H3,(H,19,25)(H,20,21,22,23)
• InChIKey: HGNHLNJRNDAPBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(1H-tetrazol-5-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 4.139206
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8544119
• LogD (pH = 7.4): 1.1181477
• Log P: 0.88892794
• 摩尔折射率: 111.1113 cm^3
• 极化性: 37.109703 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.6
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5