N-tert-butyl-2-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenoxy)acetamide

• ChemBase编号: 623418
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c12nc[nH]c2CCNC1c1ccc(OCC(=O)NC(C)(C)C)cc1
• Canonical SMILES: O=C(NC(C)(C)C)COc1ccc(cc1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C18H24N4O2/c1-18(2,3)22-15(23)10-24-13-6-4-12(5-7-13)16-17-14(8-9-19-16)20-11-21-17/h4-7,11,16,19H,8-10H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: WPZWYSNEHRVZGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenoxy)acetamide
• IUPAC传统名: N-tert-butyl-2-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenoxy)acetamide
• 别名: N-(tert-butyl)-2-[4-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 12.937121
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.75628054
• LogD (pH = 7.4): 0.6397336
• Log P: 0.95321923
• 摩尔折射率: 92.4663 cm^3
• 极化性: 35.90618 Å^3
• 极化表面积: 79.04 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: 4
• 质子供体: 3
• Log P: 0.67
• LOG S: -2.17
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5