N-(4-{3-[1-(1,4-dioxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}phenyl)-N-methylacetamide

• ChemBase编号: 726483
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: n1n(ccc1c1cc(c2ccc(N(C(=O)C)C)cc2)ccc1)CC1OCCOC1
• Canonical SMILES: CC(=O)N(c1ccc(cc1)c1cccc(c1)c1ccn(n1)CC1COCCO1)C
• InChI: InChI=1S/C23H25N3O3/c1-17(27)25(2)21-8-6-18(7-9-21)19-4-3-5-20(14-19)23-10-11-26(24-23)15-22-16-28-12-13-29-22/h3-11,14,22H,12-13,15-16H2,1-2H3
• InChIKey: HEYATKBNLJTZKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{3-[1-(1,4-dioxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}phenyl)-N-methylacetamide
• IUPAC传统名: N-(4-{3-[1-(1,4-dioxan-2-ylmethyl)pyrazol-3-yl]phenyl}phenyl)-N-methylacetamide
• 别名: N-{3'-[1-(1,4-dioxan-2-ylmethyl)-1H-pyrazol-3-yl]-4-biphenylyl}-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9773664
• LogD (pH = 7.4): 2.977473
• Log P: 2.9774745
• 摩尔折射率: 122.6289 cm^3
• 极化性: 45.561558 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5