N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase编号: 817044
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: O=C(Nc1cc2c(C)cc(=O)oc2cc1C)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C21H23N3O3/c1-12-10-21(26)27-19-9-13(2)18(11-15(12)19)22-20(25)8-7-17-14-5-3-4-6-16(14)23-24-17/h9-11H,3-8H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: UIWNIGHMGPHCKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.4830265
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5063567
• LogD (pH = 7.4): 3.507231
• Log P: 3.5072422
• 摩尔折射率: 105.835 cm^3
• 极化性: 38.911484 Å^3
• 极化表面积: 84.08 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: 2
• Log P: 2.62
• LOG S: -4.1
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 4