1-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-3-(1H-1,2,3,4-tetrazol-5-yl)urea

• ChemBase编号: 414060
• 分子式: C13H19N7O3
• 平均质量: 321.33506
• 单一同位素质量: 321.1549375
• SMILES: c1(nnn[nH]1)NC(=O)NCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: O=C(Nc1nnn[nH]1)NCC(c1ccc(o1)C)N1CCOCC1
• InChI: InChI=1S/C13H19N7O3/c1-9-2-3-11(23-9)10(20-4-6-22-7-5-20)8-14-13(21)15-12-16-18-19-17-12/h2-3,10H,4-8H2,1H3,(H3,14,15,16,17,18,19,21)
• InChIKey: JXTPYAOTVSYTFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-3-(1H-1,2,3,4-tetrazol-5-yl)urea
• IUPAC传统名: 1-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-3-(1H-1,2,3,4-tetrazol-5-yl)urea
• 别名: N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]-N'-1H-tetrazol-5-ylurea

理论计算性质

JChem

• Acid pKa: 2.7166097
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9179063
• LogD (pH = 7.4): -1.7317896
• Log P: -2.0889995
• 摩尔折射率: 85.1453 cm^3
• 极化性: 30.495956 Å^3
• 极化表面积: 121.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.68
• LOG S: -2.27
• 极化表面积: 121.2 Å^2
• 可自由旋转的化学键: 5