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

• ChemBase编号: 492928
• 分子式: C22H33N7O2
• 平均质量: 427.54312
• 单一同位素质量: 427.26957333
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C22H33N7O2/c30-22(18-29-21(24-25-26-29)17-27-12-14-31-15-13-27)23-16-20(19-8-4-3-5-9-19)28-10-6-1-2-7-11-28/h3-5,8-9,20H,1-2,6-7,10-18H2,(H,23,30)
• InChIKey: NLVAGBWOMWOBDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)-2-phenylethyl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[2-(azepan-1-yl)-2-phenylethyl]-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[2-(1-azepanyl)-2-phenylethyl]-2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.245771
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0017724
• LogD (pH = 7.4): -0.33639088
• Log P: 1.1413107
• 摩尔折射率: 132.3272 cm^3
• 极化性: 46.112087 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.16
• LOG S: -0.65
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 8