N-[(3-chlorophenyl)methyl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 497949
• 分子式: C17H23ClN6O2
• 平均质量: 378.85652
• 单一同位素质量: 378.15710169
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCc1cccc(c1)Cl
• InChI: InChI=1S/C17H23ClN6O2/c1-12-8-23(9-13(2)26-12)10-16-20-21-22-24(16)11-17(25)19-7-14-4-3-5-15(18)6-14/h3-6,12-13H,7-11H2,1-2H3,(H,19,25)/t12-,13+
• InChIKey: TXURFDOLVWOCSK-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-(3-chlorobenzyl)-2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.290845
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1449722
• LogD (pH = 7.4): 1.204347
• Log P: 1.2051591
• 摩尔折射率: 111.5373 cm^3
• 极化性: 38.025154 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 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: -2.66
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6