5-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 385184
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1noc(c1)COc1cccc2c1ccnc2)C
• InChI: InChI=1S/C20H19N5O3/c1-13-9-22-19(23-13)11-25(2)20(26)17-8-15(28-24-17)12-27-18-5-3-4-14-10-21-7-6-16(14)18/h3-10H,11-12H2,1-2H3,(H,22,23)
• InChIKey: GBLRBEILQIJSDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(5-isoquinolinyloxy)methyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.999268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4205459
• LogD (pH = 7.4): 1.0710167
• Log P: 1.090781
• 摩尔折射率: 102.7323 cm^3
• 极化性: 39.733475 Å^3
• 极化表面积: 97.14 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: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -4.55
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6