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

• ChemBase编号: 560968
• 分子式: C19H28N6O3
• 平均质量: 388.46402
• 单一同位素质量: 388.22228879
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)Cc1ccccc1
• InChI: InChI=1S/C19H28N6O3/c1-15-10-23(11-16(2)28-15)13-18-20-21-22-25(18)14-19(27)24(8-9-26)12-17-6-4-3-5-7-17/h3-7,15-16,26H,8-14H2,1-2H3/t15-,16+
• InChIKey: USGBQSYSOZWDLS-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573487
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.074502476
• LogD (pH = 7.4): 0.13387646
• Log P: 0.13468845
• 摩尔折射率: 117.9215 cm^3
• 极化性: 40.437077 Å^3
• 极化表面积: 96.61 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: 1.18
• LOG S: -0.84
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 8