N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 567812
• 分子式: C26H35NO4
• 平均质量: 425.5604
• 单一同位素质量: 425.25660861
• SMILES: N(C(=O)CCc1c(OC)cccc1)(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)CCc1ccccc1OC)C1CCCC1
• InChI: InChI=1S/C26H35NO4/c1-19(2)31-25-17-20(13-15-24(25)30-4)18-27(22-10-6-7-11-22)26(28)16-14-21-9-5-8-12-23(21)29-3/h5,8-9,12-13,15,17,19,22H,6-7,10-11,14,16,18H2,1-4H3
• InChIKey: DRVKAFYTXYTPJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.075516
• LogD (pH = 7.4): 5.075516
• Log P: 5.075516
• 摩尔折射率: 123.165 cm^3
• 极化性: 48.210163 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.95
• LOG S: -4.66
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7