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

• ChemBase编号: 623342
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: n1oc(cc1CC)CNCc1c(OCC(CN2Cc3c(CC2)cccc3)O)cccc1
• Canonical SMILES: CCc1noc(c1)CNCc1ccccc1OCC(CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C25H31N3O3/c1-2-22-13-24(31-27-22)15-26-14-20-8-5-6-10-25(20)30-18-23(29)17-28-12-11-19-7-3-4-9-21(19)16-28/h3-10,13,23,26,29H,2,11-12,14-18H2,1H3
• InChIKey: JUBWIIDUNSQQSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-({[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[2-({[(3-ethyl-5-isoxazolyl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078397
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6967333
• LogD (pH = 7.4): 2.4152524
• Log P: 3.3675203
• 摩尔折射率: 122.8235 cm^3
• 极化性: 47.368565 Å^3
• 极化表面积: 70.76 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: 6
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.73
• 极化表面积: 70.76 Å^2
• 可自由旋转的化学键: 9