2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide

• ChemBase编号: 757719
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: O=C(N(CC(c1ccccc1)O)C)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C19H28N6O2/c1-23(13-17(26)16-9-5-4-6-10-16)19(27)15-25-18(20-21-22-25)14-24-11-7-2-3-8-12-24/h4-6,9-10,17,26H,2-3,7-8,11-15H2,1H3
• InChIKey: VSEPGIJJHRWDMT-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-(2-hydroxy-2-phenylethyl)-N-methylacetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.093093
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3386126
• LogD (pH = 7.4): 0.797702
• Log P: 0.8747407
• 摩尔折射率: 116.4226 cm^3
• 极化性: 39.71942 Å^3
• 极化表面积: 87.38 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: 1.9
• LOG S: -1.99
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 7