(2-methoxyethyl)[(2-methyl-2H-indazol-3-yl)methyl][(4-methylphenyl)methyl]amine

• ChemBase编号: 318268
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(c2c(nn1C)cccc2)CN(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(Cc1n(C)nc2c1cccc2)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H25N3O/c1-16-8-10-17(11-9-16)14-23(12-13-24-3)15-20-18-6-4-5-7-19(18)21-22(20)2/h4-11H,12-15H2,1-3H3
• InChIKey: FWEQCYYVKVDWTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(2-methyl-2H-indazol-3-yl)methyl][(4-methylphenyl)methyl]amine
• IUPAC传统名: (2-methoxyethyl)[(2-methylindazol-3-yl)methyl][(4-methylphenyl)methyl]amine
• 别名: (2-methoxyethyl)(4-methylbenzyl)[(2-methyl-2H-indazol-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2811369
• LogD (pH = 7.4): 3.0524354
• Log P: 3.82875
• 摩尔折射率: 110.1571 cm^3
• 极化性: 39.25754 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.8
• LOG S: -3.79
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7