N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 364175
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c12c(onc2C)nc(cc1C(=O)N[C@@H]1c2c(C[C@H]1O)cccc2)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)C
• InChI: InChI=1S/C18H17N3O3/c1-9-7-13(15-10(2)21-24-18(15)19-9)17(23)20-16-12-6-4-3-5-11(12)8-14(16)22/h3-7,14,16,22H,8H2,1-2H3,(H,20,23)/t14-,16-/m1/s1
• InChIKey: OOZCAOJEXCHVOQ-GDBMZVCRSA-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]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3,6-dimethylisoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.845926
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0373075
• LogD (pH = 7.4): 1.037309
• Log P: 1.0373092
• 摩尔折射率: 88.3364 cm^3
• 极化性: 33.656685 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.5
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 2