5-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-methyl-1H-indazole

• ChemBase编号: 411918
• 分子式: C18H18N2O
• 平均质量: 278.34832
• 单一同位素质量: 278.14191321
• SMILES: n1n(c2c(c1)cc(CC1Cc3c(OC1)cccc3)cc2)C
• Canonical SMILES: Cn1ncc2c1ccc(c2)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H18N2O/c1-20-17-7-6-13(9-16(17)11-19-20)8-14-10-15-4-2-3-5-18(15)21-12-14/h2-7,9,11,14H,8,10,12H2,1H3
• InChIKey: UHEQSQGXCWFKMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-methyl-1H-indazole
• IUPAC传统名: 5-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-methylindazole
• 别名: 5-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-methyl-1H-indazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6900947
• LogD (pH = 7.4): 3.690115
• Log P: 3.6901152
• 摩尔折射率: 94.8305 cm^3
• 极化性: 33.202114 Å^3
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.49
• LOG S: -5.07
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 2