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

• ChemBase编号: 391897
• 分子式: C29H31N3O5
• 平均质量: 501.57354
• 单一同位素质量: 501.22637111
• SMILES: N(C(=O)c1cc(Cn2nccc2)ccc1)(Cc1cc(OCc2occc2)c(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1OCc1ccco1)CN(C(=O)c1cccc(c1)Cn1cccn1)CC1CCCO1
• InChI: InChI=1S/C29H31N3O5/c1-34-27-11-10-23(17-28(27)37-21-26-9-4-15-36-26)18-31(20-25-8-3-14-35-25)29(33)24-7-2-6-22(16-24)19-32-13-5-12-30-32/h2,4-7,9-13,15-17,25H,3,8,14,18-21H2,1H3
• InChIKey: PISOSMZFTYZXDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[3-(2-furylmethoxy)-4-methoxybenzyl]-3-(1H-pyrazol-1-ylmethyl)-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): 4.0358872
• LogD (pH = 7.4): 4.0360093
• Log P: 4.0360107
• 摩尔折射率: 151.243 cm^3
• 极化性: 53.42529 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: 3.81
• LOG S: -5.66
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 10