5-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 330541
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c2c(on1)CCN(C2)Cc1ccc(CCC(O)(C)C)cc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1noc2c1CN(CC2)Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C21H29N3O3/c1-21(2,26)11-9-15-5-7-16(8-6-15)13-24-12-10-18-17(14-24)19(22-27-18)20(25)23(3)4/h5-8,26H,9-14H2,1-4H3
• InChIKey: OSFAJXCVCVTTFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: 5-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-N,N-dimethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-[4-(3-hydroxy-3-methylbutyl)benzyl]-N,N-dimethyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6850802
• LogD (pH = 7.4): 1.9666246
• Log P: 2.081724
• 摩尔折射率: 107.6815 cm^3
• 极化性: 40.26435 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.16
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6