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

• ChemBase编号: 636758
• 分子式: C24H21N3O4
• 平均质量: 415.44124
• 单一同位素质量: 415.15320617
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1ccnc2)C)c1noc(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C24H21N3O4/c1-16(28)17-5-4-8-20(11-17)30-15-21-12-23(26-31-21)24(29)27(2)14-19-7-3-6-18-13-25-10-9-22(18)19/h3-13H,14-15H2,1-2H3
• InChIKey: CJUYVVGTIWZCCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.950697
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4528053
• LogD (pH = 7.4): 2.560743
• Log P: 2.562362
• 摩尔折射率: 116.2618 cm^3
• 极化性: 44.875168 Å^3
• 极化表面积: 85.53 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: 2.4
• LOG S: -3.91
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 7