1-(2-methyl-1,4-oxazepan-4-yl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butan-1-one

• ChemBase编号: 782861
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: c1(n(nnn1)CCCC(=O)N1CC(OCCC1)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CCCOC(C1)C
• InChI: InChI=1S/C18H32N6O2/c1-15-6-10-22(11-7-15)14-17-19-20-21-24(17)9-3-5-18(25)23-8-4-12-26-16(2)13-23/h15-16H,3-14H2,1-2H3
• InChIKey: XSLXAYYVVWQERW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1,4-oxazepan-4-yl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butan-1-one
• IUPAC传统名: 1-(2-methyl-1,4-oxazepan-4-yl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butan-1-one
• 别名: 2-methyl-4-(4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}butanoyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0291392
• LogD (pH = 7.4): 0.2817292
• Log P: 0.40676123
• 摩尔折射率: 113.6082 cm^3
• 极化性: 38.69698 Å^3
• 极化表面积: 76.38 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: 0
• Log P: 1.5
• LOG S: -3.14
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6