1-(azepan-1-yl)-3-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol

• ChemBase编号: 632485
• 分子式: C23H38N2O3
• 平均质量: 390.55942
• 单一同位素质量: 390.28824309
• SMILES: N1(C(CCC1)(C)C)Cc1cc(c(OCC(CN2CCCCCC2)O)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCC1)O)CN1CCCC1(C)C
• InChI: InChI=1S/C23H38N2O3/c1-23(2)11-8-14-25(23)16-19-9-10-21(22(15-19)27-3)28-18-20(26)17-24-12-6-4-5-7-13-24/h9-10,15,20,26H,4-8,11-14,16-18H2,1-3H3
• InChIKey: PUEHJGBWOATAII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-3-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol
• IUPAC传统名: 1-(azepan-1-yl)-3-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol
• 别名: 1-azepan-1-yl-3-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1225905
• LogD (pH = 7.4): -0.058697477
• Log P: 3.3854935
• 摩尔折射率: 114.8497 cm^3
• 极化性: 45.204185 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: 4.48
• LOG S: -4.86
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8