5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 747626
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(c2cc(no2)C(=O)NCC2Cc3c(OC2)c(OC)ccc3)c(n(nc1)C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C20H22N4O4/c1-12-15(10-22-24(12)2)18-8-16(23-28-18)20(25)21-9-13-7-14-5-4-6-17(26-3)19(14)27-11-13/h4-6,8,10,13H,7,9,11H2,1-3H3,(H,21,25)
• InChIKey: MRUMRDLRFONHBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(1,5-dimethylpyrazol-4-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.698437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6233065
• LogD (pH = 7.4): 1.6233912
• Log P: 1.6233943
• 摩尔折射率: 115.1051 cm^3
• 极化性: 39.896378 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.18
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 5