2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-propyl-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 774752
• 分子式: C18H28N6OS
• 平均质量: 376.51952
• 单一同位素质量: 376.20453055
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N(Cc1cscc1)CCC
• Canonical SMILES: CCCN(C(=O)Cn1nnnc1CN1CCCCCC1)Cc1cscc1
• InChI: InChI=1S/C18H28N6OS/c1-2-8-23(12-16-7-11-26-15-16)18(25)14-24-17(19-20-21-24)13-22-9-5-3-4-6-10-22/h7,11,15H,2-6,8-10,12-14H2,1H3
• InChIKey: VLQDTOKMVJUICH-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-propyl-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-propyl-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-[5-(azepan-1-ylmethyl)-1H-tetrazol-1-yl]-N-propyl-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.95149493
• LogD (pH = 7.4): 2.0878093
• Log P: 2.1648479
• 摩尔折射率: 116.8385 cm^3
• 极化性: 39.60433 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.43
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8