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

• ChemBase编号: 347361
• 分子式: C22H23ClN4O4
• 平均质量: 442.89542
• 单一同位素质量: 442.14078292
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H23ClN4O4/c1-13-16-5-3-4-6-18(16)26-21(25-13)11-24-22(28)19-10-15(31-27-19)12-30-20-8-7-14(29-2)9-17(20)23/h7-10H,3-6,11-12H2,1-2H3,(H,24,28)
• InChIKey: NMKYNLHHILWOFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.951046
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3759153
• LogD (pH = 7.4): 3.376039
• Log P: 3.376052
• 摩尔折射率: 115.7619 cm^3
• 极化性: 43.65438 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: 3.56
• LOG S: -6.48
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 6