1-(azocan-1-yl)-3-[2-methoxy-4-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 644386
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: c1(onc(c1)C)CN(Cc1cc(c(OCC(CN2CCCCCCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCCC1)O)CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C24H37N3O4/c1-19-13-22(31-25-19)17-26(2)15-20-9-10-23(24(14-20)29-3)30-18-21(28)16-27-11-7-5-4-6-8-12-27/h9-10,13-14,21,28H,4-8,11-12,15-18H2,1-3H3
• InChIKey: OVCJIGOJNADGFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-[2-methoxy-4-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(azocan-1-yl)-3-[2-methoxy-4-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(1-azocanyl)-3-[2-methoxy-4-({methyl[(3-methyl-5-isoxazolyl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079112
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2184644
• LogD (pH = 7.4): 0.65319633
• Log P: 2.867503
• 摩尔折射率: 123.3763 cm^3
• 极化性: 47.740498 Å^3
• 极化表面积: 71.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.25
• LOG S: -2.47
• 极化表面积: 71.2 Å^2
• 可自由旋转的化学键: 9