N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 843844
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C20H25N3O3/c1-23-17-6-4-3-5-16(17)19(22-23)20(24)21-11-13-9-14-7-8-15(25-2)10-18(14)26-12-13/h7-8,10,13H,3-6,9,11-12H2,1-2H3,(H,21,24)
• InChIKey: INMJQYKAIKTCDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.311528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7084057
• LogD (pH = 7.4): 2.7084088
• Log P: 2.7084088
• 摩尔折射率: 111.0134 cm^3
• 极化性: 37.659332 Å^3
• 极化表面积: 65.38 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: 1
• Log P: 2.43
• LOG S: -3.87
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4