N-[5-methoxy-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 502692
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1(nnnc1)c1c(NC(=O)C2(COC)CCC2)cc(cc1)OC
• Canonical SMILES: COCC1(CCC1)C(=O)Nc1cc(OC)ccc1n1cnnn1
• InChI: InChI=1S/C15H19N5O3/c1-22-9-15(6-3-7-15)14(21)17-12-8-11(23-2)4-5-13(12)20-10-16-18-19-20/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,17,21)
• InChIKey: AYWGEPSXTRZNIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-methoxy-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[5-methoxy-2-(1,2,3,4-tetrazol-1-yl)phenyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[5-methoxy-2-(1H-tetrazol-1-yl)phenyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.345959
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2334436
• LogD (pH = 7.4): 1.2334391
• Log P: 1.2334437
• 摩尔折射率: 87.3462 cm^3
• 极化性: 32.27055 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.08
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6