4-({3-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 575853
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CN2CCN(C=O)CCC2)ccc1)O
• Canonical SMILES: O=CN1CCCN(CC1)Cc1cccc(c1)OCC(CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C25H33N3O3/c29-20-27-11-4-10-26(13-14-27)16-21-5-3-8-25(15-21)31-19-24(30)18-28-12-9-22-6-1-2-7-23(22)17-28/h1-3,5-8,15,20,24,30H,4,9-14,16-19H2
• InChIKey: LHOMYMMZGHNFPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-({3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl}methyl)-1,4-diazepane-1-carbaldehyde
• 别名: 4-{3-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-hydroxypropoxy]benzyl}-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• Acid pKa: 14.078418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8002641
• LogD (pH = 7.4): 0.6832393
• Log P: 1.9949175
• 摩尔折射率: 123.6639 cm^3
• 极化性: 47.88044 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -1.62
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7