N-(isoquinolin-5-ylmethyl)-N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 364956
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C22H20N4O3/c1-15-6-7-18(12-24-15)28-14-19-10-21(25-29-19)22(27)26(2)13-17-5-3-4-16-11-23-9-8-20(16)17/h3-12H,13-14H2,1-2H3
• InChIKey: RHLVDLCMIICDPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6001432
• LogD (pH = 7.4): 1.9133564
• Log P: 1.9184121
• 摩尔折射率: 108.2936 cm^3
• 极化性: 42.007908 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: 2.16
• LOG S: -3.96
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6