N-cyclopentyl-2,4-dimethoxy-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}benzamide

• ChemBase编号: 853663
• 分子式: C25H33NO5
• 平均质量: 427.53322
• 单一同位素质量: 427.23587316
• SMILES: C(=O)(c1c(cc(cc1)OC)OC)N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)N(C1CCCC1)Cc1ccc(c(c1)OC(C)C)OC
• InChI: InChI=1S/C25H33NO5/c1-17(2)31-24-14-18(10-13-22(24)29-4)16-26(19-8-6-7-9-19)25(27)21-12-11-20(28-3)15-23(21)30-5/h10-15,17,19H,6-9,16H2,1-5H3
• InChIKey: SUQXEWIQTSIIOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2,4-dimethoxy-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}benzamide
• IUPAC传统名: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]-2,4-dimethoxybenzamide
• 别名: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)-2,4-dimethoxybenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.493111
• LogD (pH = 7.4): 4.493111
• Log P: 4.493111
• 摩尔折射率: 120.9758 cm^3
• 极化性: 46.828815 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.0
• LOG S: -4.29
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 5