1-[cyclohexyl(methyl)amino]-3-[2-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol

• ChemBase编号: 366786
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: c1(CN2CCCOCC2)c(OCC(CN(C2CCCCC2)C)O)cccc1
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CN1CCOCCC1
• InChI: InChI=1S/C22H36N2O3/c1-23(20-9-3-2-4-10-20)17-21(25)18-27-22-11-6-5-8-19(22)16-24-12-7-14-26-15-13-24/h5-6,8,11,20-21,25H,2-4,7,9-10,12-18H2,1H3
• InChIKey: FJCILMUIPVPNIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-[2-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-[2-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-[2-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9468348
• LogD (pH = 7.4): -0.113115184
• Log P: 2.7860107
• 摩尔折射率: 109.9996 cm^3
• 极化性: 43.376217 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 3.72
• LOG S: -4.11
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8