4-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-2-methyl-1,4-oxazepane

• ChemBase编号: 374383
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN1CC(OCCC1)C)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN1CCCOC(C1)C
• InChI: InChI=1S/C19H30N2O2/c1-16-13-21(10-5-11-23-16)14-17-6-7-19(22-2)18(12-17)15-20-8-3-4-9-20/h6-7,12,16H,3-5,8-11,13-15H2,1-2H3
• InChIKey: NXFGKGCXBNNOCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-2-methyl-1,4-oxazepane
• IUPAC传统名: 4-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-2-methyl-1,4-oxazepane
• 别名: 4-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]-2-methyl-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9097924
• LogD (pH = 7.4): 0.50972325
• Log P: 2.3621998
• 摩尔折射率: 95.5063 cm^3
• 极化性: 37.234196 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.91
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5