4-[(3,4-dichlorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane

• ChemBase编号: 448174
• 分子式: C17H24Cl2N2O2
• 平均质量: 359.29066
• 单一同位素质量: 358.12148338
• SMILES: N1(CC(OCCC1)CN1CCOCC1)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)CN1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C17H24Cl2N2O2/c18-16-3-2-14(10-17(16)19)11-21-4-1-7-23-15(13-21)12-20-5-8-22-9-6-20/h2-3,10,15H,1,4-9,11-13H2
• InChIKey: UBNNHLXZCQRKKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4-dichlorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(3,4-dichlorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• 别名: 4-(3,4-dichlorobenzyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.78026307
• LogD (pH = 7.4): 2.530621
• Log P: 2.8241024
• 摩尔折射率: 94.914 cm^3
• 极化性: 37.342064 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.49
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4