2-[(4-methylphenyl)amino]-2-phenyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]propanamide

• ChemBase编号: 553644
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1n[nH]c(n1)CCCNC(=O)C(Nc1ccc(cc1)C)(c1ccccc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(c1ccccc1)(C(=O)NCCCc1nnn[nH]1)C
• InChI: InChI=1S/C20H24N6O/c1-15-10-12-17(13-11-15)22-20(2,16-7-4-3-5-8-16)19(27)21-14-6-9-18-23-25-26-24-18/h3-5,7-8,10-13,22H,6,9,14H2,1-2H3,(H,21,27)(H,23,24,25,26)
• InChIKey: SPWSZQIHGQAESV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.444409
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8166585
• LogD (pH = 7.4): 1.2094755
• Log P: 2.8024607
• 摩尔折射率: 108.8223 cm^3
• 极化性: 39.73769 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.75
• LOG S: -3.35
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 8