N-(isoquinolin-5-ylmethyl)-2-(4-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 609573
• 分子式: C23H21N3O4
• 平均质量: 403.43054
• 单一同位素质量: 403.15320617
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C23H21N3O4/c1-26(13-17-5-3-4-16-12-24-11-10-20(16)17)23(27)21-14-30-22(25-21)15-29-19-8-6-18(28-2)7-9-19/h3-12,14H,13,15H2,1-2H3
• InChIKey: RVRCPWJJGMVYTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-2-(4-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-2-(4-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-2-[(4-methoxyphenoxy)methyl]-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4679978
• LogD (pH = 7.4): 2.5759356
• Log P: 2.5775545
• 摩尔折射率: 111.0391 cm^3
• 极化性: 43.653133 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.2
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6