5-(3-methoxyphenyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)furan-2-carboxamide

• ChemBase编号: 715336
• 分子式: C14H13N5O3
• 平均质量: 299.28472
• 单一同位素质量: 299.1018393
• SMILES: n1nc([nH]n1)CNC(=O)c1oc(cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)C(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C14H13N5O3/c1-21-10-4-2-3-9(7-10)11-5-6-12(22-11)14(20)15-8-13-16-18-19-17-13/h2-7H,8H2,1H3,(H,15,20)(H,16,17,18,19)
• InChIKey: HDIXPWHMUSQSMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)furan-2-carboxamide
• 别名: 5-(3-methoxyphenyl)-N-(1H-tetrazol-5-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 4.113033
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6306101
• LogD (pH = 7.4): -1.032096
• Log P: 0.57079345
• 摩尔折射率: 80.1011 cm^3
• 极化性: 30.037657 Å^3
• 极化表面积: 105.93 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: 6
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.07
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 5