3-[N-(2-phenylethyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]formamido]propanamide

• ChemBase编号: 699994
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(nnn[nH]1)c1c(C(=O)N(CCC(=O)N)CCc2ccccc2)cccc1
• Canonical SMILES: NC(=O)CCN(C(=O)c1ccccc1c1[nH]nnn1)CCc1ccccc1
• InChI: InChI=1S/C19H20N6O2/c20-17(26)11-13-25(12-10-14-6-2-1-3-7-14)19(27)16-9-5-4-8-15(16)18-21-23-24-22-18/h1-9H,10-13H2,(H2,20,26)(H,21,22,23,24)
• InChIKey: IWKFTBGUUYAYTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[N-(2-phenylethyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]formamido]propanamide
• IUPAC传统名: 3-[N-(2-phenylethyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]formamido]propanamide
• 别名: N-(3-amino-3-oxopropyl)-N-(2-phenylethyl)-2-(1H-tetrazol-5-yl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 4.133283
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2835646
• LogD (pH = 7.4): -0.12948543
• Log P: 1.4729861
• 摩尔折射率: 114.2658 cm^3
• 极化性: 38.51864 Å^3
• 极化表面积: 117.86 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: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.16
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 8