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

• ChemBase编号: 354638
• 分子式: C24H31NO4
• 平均质量: 397.50724
• 单一同位素质量: 397.22530848
• SMILES: C(=O)(N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N(C1CCCC1)Cc1ccc(c(c1)OC(C)C)OC
• InChI: InChI=1S/C24H31NO4/c1-17(2)29-23-15-18(9-14-22(23)28-4)16-25(20-7-5-6-8-20)24(26)19-10-12-21(27-3)13-11-19/h9-15,17,20H,5-8,16H2,1-4H3
• InChIKey: QQYWZQNAFBYMNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.650782
• LogD (pH = 7.4): 4.6507826
• Log P: 4.6507826
• 摩尔折射率: 114.5126 cm^3
• 极化性: 44.306133 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.98
• LOG S: -4.68
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5