2-hydroxy-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 384984
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1(nnnc1)c1cc(c(C(=O)N[C@@H]2[C@H](NC3CCOCC3)CC2)cc1)O
• Canonical SMILES: O=C(c1ccc(cc1O)n1cnnn1)N[C@H]1CC[C@H]1NC1CCOCC1
• InChI: InChI=1S/C17H22N6O3/c24-16-9-12(23-10-18-21-22-23)1-2-13(16)17(25)20-15-4-3-14(15)19-11-5-7-26-8-6-11/h1-2,9-11,14-15,19,24H,3-8H2,(H,20,25)/t14-,15+/m1/s1
• InChIKey: WHTUDAQSLITTMP-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 2-hydroxy-N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]-4-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: 2-hydroxy-N-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]-4-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.004486
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.4928439
• LogD (pH = 7.4): -1.1169066
• Log P: -0.53909034
• 摩尔折射率: 97.0302 cm^3
• 极化性: 36.483192 Å^3
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.12
• LOG S: -2.44
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 5