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

• ChemBase编号: 766098
• 分子式: C26H29NO6
• 平均质量: 451.51156
• 单一同位素质量: 451.19948765
• SMILES: N(C(=O)c1cc(OC)ccc1)(Cc1cc(OCc2occc2)c(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1OCc1ccco1)CN(C(=O)c1cccc(c1)OC)CC1CCCO1
• InChI: InChI=1S/C26H29NO6/c1-29-21-7-3-6-20(15-21)26(28)27(17-22-8-4-12-31-22)16-19-10-11-24(30-2)25(14-19)33-18-23-9-5-13-32-23/h3,5-7,9-11,13-15,22H,4,8,12,16-18H2,1-2H3
• InChIKey: PIQJRQFWHSHBJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-3-methoxy-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-3-methoxy-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-[3-(2-furylmethoxy)-4-methoxybenzyl]-3-methoxy-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): 3.7260063
• LogD (pH = 7.4): 3.7260063
• Log P: 3.7260063
• 摩尔折射率: 124.1902 cm^3
• 极化性: 47.787296 Å^3
• 极化表面积: 70.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.34
• LOG S: -4.3
• 极化表面积: 70.37 Å^2
• 可自由旋转的化学键: 8