N-cyclopentyl-2,3,4-trimethoxy-N-{[4-(oxolan-3-yloxy)phenyl]methyl}benzamide

• ChemBase编号: 427423
• 分子式: C26H33NO6
• 平均质量: 455.54332
• 单一同位素质量: 455.23078778
• SMILES: c1(C(=O)N(Cc2ccc(OC3CCOC3)cc2)C2CCCC2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N(C1CCCC1)Cc1ccc(cc1)OC1COCC1
• InChI: InChI=1S/C26H33NO6/c1-29-23-13-12-22(24(30-2)25(23)31-3)26(28)27(19-6-4-5-7-19)16-18-8-10-20(11-9-18)33-21-14-15-32-17-21/h8-13,19,21H,4-7,14-17H2,1-3H3
• InChIKey: JOEIWEHYVGZXID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2,3,4-trimethoxy-N-{[4-(oxolan-3-yloxy)phenyl]methyl}benzamide
• IUPAC传统名: N-cyclopentyl-2,3,4-trimethoxy-N-{[4-(oxolan-3-yloxy)phenyl]methyl}benzamide
• 别名: N-cyclopentyl-2,3,4-trimethoxy-N-[4-(tetrahydro-3-furanyloxy)benzyl]benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6209545
• LogD (pH = 7.4): 3.6209545
• Log P: 3.6209545
• 摩尔折射率: 125.4185 cm^3
• 极化性: 48.649803 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.86
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 6