N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzamide

• ChemBase编号: 732490
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N[C@@H]2c3c(C[C@H]2O)cccc3)cc1
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1NC(=O)c1ccc(cc1)Cn1nnnc1C)cccc2
• InChI: InChI=1S/C19H19N5O2/c1-12-21-22-23-24(12)11-13-6-8-14(9-7-13)19(26)20-18-16-5-3-2-4-15(16)10-17(18)25/h2-9,17-18,25H,10-11H2,1H3,(H,20,26)/t17-,18-/m1/s1
• InChIKey: XYJGXSSGRYRMIU-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzamide
• IUPAC传统名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzamide
• 别名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.285996
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.468359
• LogD (pH = 7.4): 1.4683596
• Log P: 1.4683597
• 摩尔折射率: 110.1179 cm^3
• 极化性: 36.35842 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.25
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4