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

• ChemBase编号: 364706
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1noc(c1)COc1cccc2c1ccnc2)C
• InChI: InChI=1S/C21H21N5O3/c1-3-26-10-9-23-20(26)13-25(2)21(27)18-11-16(29-24-18)14-28-19-6-4-5-15-12-22-8-7-17(15)19/h4-12H,3,13-14H2,1-2H3
• InChIKey: AQLSHVLMQUDUNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.96367794
• LogD (pH = 7.4): 1.5226775
• Log P: 1.5398948
• 摩尔折射率: 107.7861 cm^3
• 极化性: 41.567307 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.77
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6