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

• ChemBase编号: 497487
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C20H21N3O3/c1-12-6-7-16-15(8-12)18(23-22-16)20(24)21-10-13-9-14-4-3-5-17(25-2)19(14)26-11-13/h3-8,13H,9-11H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: WQBBGEGEONGBDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.418973
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9006329
• LogD (pH = 7.4): 2.8966484
• Log P: 2.900684
• 摩尔折射率: 99.6526 cm^3
• 极化性: 38.671562 Å^3
• 极化表面积: 76.24 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: 2.89
• LOG S: -4.23
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4