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

• ChemBase编号: 569017
• 分子式: C19H26N8O2
• 平均质量: 398.46214
• 单一同位素质量: 398.21787211
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)NCc1nc2c(n1C)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)Cc1nnnn1CC(=O)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H26N8O2/c1-13-9-26(10-14(2)29-13)11-18-22-23-24-27(18)12-19(28)20-8-17-21-15-6-4-5-7-16(15)25(17)3/h4-7,13-14H,8-12H2,1-3H3,(H,20,28)/t13-,14+
• InChIKey: PNWPFOKAQVEGDK-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9220085
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.029622696
• LogD (pH = 7.4): 0.18206404
• Log P: 0.1842151
• 摩尔折射率: 119.8667 cm^3
• 极化性: 42.18739 Å^3
• 极化表面积: 102.99 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: 9
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.55
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 6