2-[(3-methoxyphenyl)amino]-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]butanamide

• ChemBase编号: 643414
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(nnn[nH]1)c1c(NC(=O)C(Nc2cc(OC)ccc2)CC)cccc1
• Canonical SMILES: COc1cccc(c1)NC(C(=O)Nc1ccccc1c1[nH]nnn1)CC
• InChI: InChI=1S/C18H20N6O2/c1-3-15(19-12-7-6-8-13(11-12)26-2)18(25)20-16-10-5-4-9-14(16)17-21-23-24-22-17/h4-11,15,19H,3H2,1-2H3,(H,20,25)(H,21,22,23,24)
• InChIKey: RVPWKBHIGXSVBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.161677
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.399857
• LogD (pH = 7.4): 0.97061694
• Log P: 2.5724845
• 摩尔折射率: 113.457 cm^3
• 极化性: 37.486794 Å^3
• 极化表面积: 104.82 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: 3
• Log P: 1.16
• LOG S: -2.76
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 7