4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 401215
• 分子式: C31H35N3O5
• 平均质量: 529.6267
• 单一同位素质量: 529.25767124
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(Cc2cc(OCc3occc3)c(cc2)OC)CC2OCCC2)cc1
• Canonical SMILES: COc1ccc(cc1OCc1ccco1)CN(C(=O)c1ccc(cc1)Cn1nc(cc1C)C)CC1CCCO1
• InChI: InChI=1S/C31H35N3O5/c1-22-16-23(2)34(32-22)19-24-8-11-26(12-9-24)31(35)33(20-27-6-4-14-37-27)18-25-10-13-29(36-3)30(17-25)39-21-28-7-5-15-38-28/h5,7-13,15-17,27H,4,6,14,18-21H2,1-3H3
• InChIKey: BUQUVAXDJNSTDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[3-(2-furylmethoxy)-4-methoxybenzyl]-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3641744
• LogD (pH = 7.4): 4.366907
• Log P: 4.3669424
• 摩尔折射率: 160.9842 cm^3
• 极化性: 56.946007 Å^3
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.29
• LOG S: -6.91
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 10