N-[2-(azepan-1-yl)-2-phenylethyl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 509504
• 分子式: C22H35N7O
• 平均质量: 413.5596
• 单一同位素质量: 413.29030878
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C22H35N7O/c1-18(2)27(3)16-21-24-25-26-29(21)17-22(30)23-15-20(19-11-7-6-8-12-19)28-13-9-4-5-10-14-28/h6-8,11-12,18,20H,4-5,9-10,13-17H2,1-3H3,(H,23,30)
• InChIKey: MQYLUOWARDUUTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)-2-phenylethyl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-[2-(azepan-1-yl)-2-phenylethyl]-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-[2-(1-azepanyl)-2-phenylethyl]-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.402618
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0499396
• LogD (pH = 7.4): 0.6023283
• Log P: 2.1331942
• 摩尔折射率: 132.4201 cm^3
• 极化性: 46.137638 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.08
• LOG S: -1.36
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 8