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

• ChemBase编号: 323918
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: c1(onc(c1)C)CN(Cc1cc(OCC(CN2CCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C22H33N3O4/c1-17-11-20(29-23-17)15-24(2)13-18-7-8-21(27-3)22(12-18)28-16-19(26)14-25-9-5-4-6-10-25/h7-8,11-12,19,26H,4-6,9-10,13-16H2,1-3H3
• InChIKey: MVOCCBUZTHPTOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-({methyl[(3-methylisoxazol-5-yl)methyl]amino}methyl)phenoxy]-3-piperidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7729537
• LogD (pH = 7.4): 0.43126798
• Log P: 1.9783655
• 摩尔折射率: 114.1743 cm^3
• 极化性: 44.060673 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: 2.86
• LOG S: -3.58
• 极化表面积: 71.2 Å^2
• 可自由旋转的化学键: 10