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

• ChemBase编号: 412090
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N(C(c1nocc1)C)C
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C16H25N7O2/c1-13(14-7-10-25-18-14)21(2)16(24)12-23-15(17-19-20-23)11-22-8-5-3-4-6-9-22/h7,10,13H,3-6,8-9,11-12H2,1-2H3
• InChIKey: ILTUTGPGSFGHBB-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-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-[1-(3-isoxazolyl)ethyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6934959
• LogD (pH = 7.4): 0.4428186
• Log P: 0.51985717
• 摩尔折射率: 105.8738 cm^3
• 极化性: 35.141426 Å^3
• 极化表面积: 93.18 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: 8
• 质子供体: 0
• Log P: 0.53
• LOG S: -0.08
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6