3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]benzamide

• ChemBase编号: 771003
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C20H25N3O2/c1-14(2)13-25-16-7-5-6-15(12-16)20(24)21-11-10-19-17-8-3-4-9-18(17)22-23-19/h5-7,12H,1,3-4,8-11,13H2,2H3,(H,21,24)(H,22,23)
• InChIKey: TWIBDZNKACEIBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]benzamide
• IUPAC传统名: 3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]benzamide
• 别名: 3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.5766945
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1984093
• LogD (pH = 7.4): 3.199279
• Log P: 3.19929
• 摩尔折射率: 100.0423 cm^3
• 极化性: 37.52202 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 3.31
• LOG S: -4.5
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7