N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 318405
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: n1(c2c(cn1)C(NCc1cc3c(OCCO3)cc1)CC(C2)(C)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc2c1CC(C)(C)CC2NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H29N3O2/c1-17-6-4-5-7-21(17)28-22-14-25(2,3)13-20(19(22)16-27-28)26-15-18-8-9-23-24(12-18)30-11-10-29-23/h4-9,12,16,20,26H,10-11,13-15H2,1-3H3
• InChIKey: TYMOZEBBHAFNSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8288013
• LogD (pH = 7.4): 3.4612706
• Log P: 4.708393
• 摩尔折射率: 119.5159 cm^3
• 极化性: 46.69431 Å^3
• 极化表面积: 48.31 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: 5
• 质子供体: 1
• Log P: 4.93
• LOG S: -5.61
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 4