1-cyclopentyl-4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-1,4-diazepane

• ChemBase编号: 526869
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(CCN(Cc2cc(c(cc2)OC)COCC)CCC1)C1CCCC1
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H34N2O2/c1-3-25-17-19-15-18(9-10-21(19)24-2)16-22-11-6-12-23(14-13-22)20-7-4-5-8-20/h9-10,15,20H,3-8,11-14,16-17H2,1-2H3
• InChIKey: SXKILGOBSLFQPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-1,4-diazepane
• IUPAC传统名: 1-cyclopentyl-4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-1,4-diazepane
• 别名: 1-cyclopentyl-4-[3-(ethoxymethyl)-4-methoxybenzyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31324938
• LogD (pH = 7.4): 0.6095442
• Log P: 3.2513373
• 摩尔折射率: 104.7083 cm^3
• 极化性: 40.92185 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.58
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7