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

• ChemBase编号: 398671
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: O=C(N(Cc1ccncc1C)C)c1noc(c1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C22H20N4O3/c1-15-11-23-8-6-17(15)13-26(2)22(27)20-10-18(29-25-20)14-28-21-5-3-4-16-12-24-9-7-19(16)21/h3-12H,13-14H2,1-2H3
• InChIKey: GZNIVSKOMVEFAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9829271
• LogD (pH = 7.4): 2.2945466
• Log P: 2.3004634
• 摩尔折射率: 108.7433 cm^3
• 极化性: 42.009453 Å^3
• 极化表面积: 81.35 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: 0
• Log P: 1.98
• LOG S: -3.76
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6