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

• ChemBase编号: 381457
• 分子式: C25H26ClNO5
• 平均质量: 455.93064
• 单一同位素质量: 455.14995062
• SMILES: N(C(=O)c1cc(Cl)ccc1)(Cc1cc(OCc2occc2)c(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1OCc1ccco1)CN(C(=O)c1cccc(c1)Cl)CC1CCCO1
• InChI: InChI=1S/C25H26ClNO5/c1-29-23-10-9-18(13-24(23)32-17-22-8-4-12-31-22)15-27(16-21-7-3-11-30-21)25(28)19-5-2-6-20(26)14-19/h2,4-6,8-10,12-14,21H,3,7,11,15-17H2,1H3
• InChIKey: VFRFRSXRMVCNSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 3-chloro-N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• 别名: 3-chloro-N-[3-(2-furylmethoxy)-4-methoxybenzyl]-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 4.91
• LOG S: -5.3
• 极化表面积: 61.14 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4877224
• LogD (pH = 7.4): 4.4877224
• Log P: 4.4877224
• 摩尔折射率: 122.5318 cm^3
• 极化性: 47.147728 Å^3
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 9