N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 831008
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c2cc(no2)C(=O)NCC2Cc3c(OC2)cccc3)c(n(nc1)C)C
• Canonical SMILES: O=C(c1noc(c1)c1cnn(c1C)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H20N4O3/c1-12-15(10-21-23(12)2)18-8-16(22-26-18)19(24)20-9-13-7-14-5-3-4-6-17(14)25-11-13/h3-6,8,10,13H,7,9,11H2,1-2H3,(H,20,24)
• InChIKey: DSHRGWRZAIGMJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.698437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7809778
• LogD (pH = 7.4): 1.7810625
• Log P: 1.7810655
• 摩尔折射率: 108.6419 cm^3
• 极化性: 37.36401 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.12
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 4