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

• ChemBase编号: 833784
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C22H32N6O/c29-21(23-18-22(12-6-7-13-22)19-10-4-3-5-11-19)17-28-20(24-25-26-28)16-27-14-8-1-2-9-15-27/h3-5,10-11H,1-2,6-9,12-18H2,(H,23,29)
• InChIKey: ZOWKQVGAYYHZGF-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-[(1-phenylcyclopentyl)methyl]acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[(1-phenylcyclopentyl)methyl]acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-[(1-phenylcyclopentyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.372781
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5250863
• LogD (pH = 7.4): 2.6614063
• Log P: 2.738446
• 摩尔折射率: 126.5879 cm^3
• 极化性: 43.884148 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 3.75
• LOG S: -3.1
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7