N-cyclopropyl-2-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-2H-chromene-3-carboxamide

• ChemBase编号: 530732
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(C(=O)N(Cc2c(n(nc2C)C)C)C2CC2)c(=O)oc2c(c1)cccc2
• Canonical SMILES: Cc1nn(c(c1CN(C(=O)c1cc2ccccc2oc1=O)C1CC1)C)C
• InChI: InChI=1S/C20H21N3O3/c1-12-17(13(2)22(3)21-12)11-23(15-8-9-15)19(24)16-10-14-6-4-5-7-18(14)26-20(16)25/h4-7,10,15H,8-9,11H2,1-3H3
• InChIKey: XCTZNSFHHRHVJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9577702
• LogD (pH = 7.4): 1.9598153
• Log P: 1.9598414
• 摩尔折射率: 109.7069 cm^3
• 极化性: 37.07945 Å^3
• 极化表面积: 64.43 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.31
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4