N-cyclopropyl-5-(2-methoxy-4-methylphenoxymethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 363060
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1noc(c1)COc1c(cc(cc1)C)OC)C1CC1
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C23H28N4O4/c1-14-6-9-21(22(10-14)29-5)30-13-18-11-20(25-31-18)23(28)27(17-7-8-17)12-19-15(2)24-26(4)16(19)3/h6,9-11,17H,7-8,12-13H2,1-5H3
• InChIKey: AYLXFAKDLYWWAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(2-methoxy-4-methylphenoxymethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(2-methoxy-4-methylphenoxymethyl)-N-[(trimethylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-cyclopropyl-5-[(2-methoxy-4-methylphenoxy)methyl]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8109453
• LogD (pH = 7.4): 2.8129902
• Log P: 2.8130162
• 摩尔折射率: 128.9259 cm^3
• 极化性: 43.90801 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.12
• LOG S: -5.59
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 7