1-[(2-butoxy-3-methoxyphenyl)methyl]-2,4-dimethyl-1,4-diazepane

• ChemBase编号: 824346
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: N1(Cc2c(c(OC)ccc2)OCCCC)C(CN(CCC1)C)C
• Canonical SMILES: CCCCOc1c(cccc1OC)CN1CCCN(CC1C)C
• InChI: InChI=1S/C19H32N2O2/c1-5-6-13-23-19-17(9-7-10-18(19)22-4)15-21-12-8-11-20(3)14-16(21)2/h7,9-10,16H,5-6,8,11-15H2,1-4H3
• InChIKey: UKSNOEPBNLXSGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butoxy-3-methoxyphenyl)methyl]-2,4-dimethyl-1,4-diazepane
• IUPAC传统名: 1-[(2-butoxy-3-methoxyphenyl)methyl]-2,4-dimethyl-1,4-diazepane
• 别名: 1-(2-butoxy-3-methoxybenzyl)-2,4-dimethyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16074128
• LogD (pH = 7.4): 1.322941
• Log P: 3.2468534
• 摩尔折射率: 96.735 cm^3
• 极化性: 37.958332 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: 3.49
• LOG S: -3.51
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7