5-(2-methoxy-4-methylphenoxymethyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 520932
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C23H26N4O4/c1-14-8-9-20(21(10-14)29-3)30-13-16-11-19(27-31-16)23(28)24-12-22-25-15(2)17-6-4-5-7-18(17)26-22/h8-11H,4-7,12-13H2,1-3H3,(H,24,28)
• InChIKey: POROGOXIUAGMRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-4-methylphenoxymethyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxy-4-methylphenoxymethyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methoxy-4-methylphenoxy)methyl]-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.951044
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.311534
• LogD (pH = 7.4): 3.3116577
• Log P: 3.3116705
• 摩尔折射率: 115.9983 cm^3
• 极化性: 43.47765 Å^3
• 极化表面积: 99.37 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: 1
• Log P: 3.16
• LOG S: -6.21
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 6