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

• ChemBase编号: 636304
• 分子式: C22H32N6O2
• 平均质量: 412.52848
• 单一同位素质量: 412.25867429
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C22H32N6O2/c29-21(17-28-20(24-25-26-28)16-27-12-6-1-2-7-13-27)23-18-22(10-14-30-15-11-22)19-8-4-3-5-9-19/h3-5,8-9H,1-2,6-7,10-18H2,(H,23,29)
• InChIKey: ZJLLTJJSOHDVGO-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-[(4-phenyloxan-4-yl)methyl]acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.288992
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2771586
• LogD (pH = 7.4): 1.4134784
• Log P: 1.4905181
• 摩尔折射率: 128.7374 cm^3
• 极化性: 44.58516 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.4
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7