3-methyl-1-[2-(2-methylpropoxy)phenyl]-3-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}urea

• ChemBase编号: 423272
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1n[nH]c(n1)c1cc(CN(C(=O)Nc2c(OCC(C)C)cccc2)C)ccc1
• Canonical SMILES: CC(COc1ccccc1NC(=O)N(Cc1cccc(c1)c1[nH]nnn1)C)C
• InChI: InChI=1S/C20H24N6O2/c1-14(2)13-28-18-10-5-4-9-17(18)21-20(27)26(3)12-15-7-6-8-16(11-15)19-22-24-25-23-19/h4-11,14H,12-13H2,1-3H3,(H,21,27)(H,22,23,24,25)
• InChIKey: KITFHWAYOOHWJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[2-(2-methylpropoxy)phenyl]-3-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}urea
• IUPAC传统名: 3-methyl-1-[2-(2-methylpropoxy)phenyl]-3-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}urea
• 别名: N'-(2-isobutoxyphenyl)-N-methyl-N-[3-(1H-tetrazol-5-yl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 4.291798
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3266704
• LogD (pH = 7.4): 1.8179618
• Log P: 3.4164279
• 摩尔折射率: 121.5733 cm^3
• 极化性: 41.15419 Å^3
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.93
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 7