N-cyclopentyl-N-{[3-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-2,3,4-trimethoxybenzamide

• ChemBase编号: 763550
• 分子式: C31H35NO5
• 平均质量: 501.6133
• 单一同位素质量: 501.25152323
• SMILES: c1(C(=O)N(Cc2cc(OC3Cc4c(C3)cccc4)ccc2)C2CCCC2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N(C1CCCC1)Cc1cccc(c1)OC1Cc2c(C1)cccc2
• InChI: InChI=1S/C31H35NO5/c1-34-28-16-15-27(29(35-2)30(28)36-3)31(33)32(24-12-6-7-13-24)20-21-9-8-14-25(17-21)37-26-18-22-10-4-5-11-23(22)19-26/h4-5,8-11,14-17,24,26H,6-7,12-13,18-20H2,1-3H3
• InChIKey: OHEYVQADWHBQOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[3-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-2,3,4-trimethoxybenzamide
• IUPAC传统名: N-cyclopentyl-N-{[3-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-2,3,4-trimethoxybenzamide
• 别名: N-cyclopentyl-N-[3-(2,3-dihydro-1H-inden-2-yloxy)benzyl]-2,3,4-trimethoxybenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.832518
• LogD (pH = 7.4): 5.832518
• Log P: 5.832518
• 摩尔折射率: 144.1558 cm^3
• 极化性: 55.537167 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.65
• LOG S: -6.88
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 6