N-{[4-(morpholin-4-yl)phenyl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 612086
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1ccc(N2CCOCC2)cc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C19H27N7O2/c27-19(15-26-18(21-22-23-26)14-24-7-1-2-8-24)20-13-16-3-5-17(6-4-16)25-9-11-28-12-10-25/h3-6H,1-2,7-15H2,(H,20,27)
• InChIKey: APCFHJBWINFKNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(morpholin-4-yl)phenyl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-{[4-(morpholin-4-yl)phenyl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[4-(4-morpholinyl)benzyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.042667
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.61430055
• LogD (pH = 7.4): 0.24569654
• Log P: 0.28180566
• 摩尔折射率: 119.8645 cm^3
• 极化性: 40.221752 Å^3
• 极化表面积: 88.41 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: 0.69
• LOG S: -2.0
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 7