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

• ChemBase编号: 526049
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1n[nH]c(n1)CCCNC(=O)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: CCC(C(=O)NCCCc1nnn[nH]1)Nc1cccc(c1)OC
• InChI: InChI=1S/C15H22N6O2/c1-3-13(17-11-6-4-7-12(10-11)23-2)15(22)16-9-5-8-14-18-20-21-19-14/h4,6-7,10,13,17H,3,5,8-9H2,1-2H3,(H,16,22)(H,18,19,20,21)
• InChIKey: GBGITYZCHUVYDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.4446044
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.13235319
• LogD (pH = 7.4): -0.73952526
• Log P: 0.8534594
• 摩尔折射率: 90.191 cm^3
• 极化性: 32.78308 Å^3
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.48
• LOG S: -1.93
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 9