N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 319055
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1nn(cn1)CC(=O)NCCN1Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(CCNC(=O)Cn2cnnn2)Cc2c(O1)cccc2
• InChI: InChI=1S/C18H26N6O2/c1-2-3-7-16-12-23(11-15-6-4-5-8-17(15)26-16)10-9-19-18(25)13-24-14-20-21-22-24/h4-6,8,14,16H,2-3,7,9-13H2,1H3,(H,19,25)
• InChIKey: MQUIISXUIRJNOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-(1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-[2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2-(1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.067691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.42576522
• LogD (pH = 7.4): 1.1778384
• Log P: 1.4895847
• 摩尔折射率: 111.6088 cm^3
• 极化性: 37.94092 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 3.27
• LOG S: -2.33
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6