2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide

• ChemBase编号: 395968
• 分子式: C21H27N7O2
• 平均质量: 409.48478
• 单一同位素质量: 409.22262314
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1noc(c1)c1ccccc1)C)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C21H27N7O2/c1-26(14-18-13-19(30-23-18)17-9-5-4-6-10-17)21(29)16-28-20(22-24-25-28)15-27-11-7-2-3-8-12-27/h4-6,9-10,13H,2-3,7-8,11-12,14-16H2,1H3
• InChIKey: VPZSDRXISYENNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-methyl-N-[(5-phenyl-3-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.30496576
• LogD (pH = 7.4): 1.4412808
• Log P: 1.5183195
• 摩尔折射率: 126.3936 cm^3
• 极化性: 44.18529 Å^3
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.26
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 7