1-[3-({[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase编号: 337000
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: c1(n(ccn1)C)CN(Cc1cc(OCC(CN2Cc3c(CC2)cccc3)O)ccc1)C(C)C
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CN(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C27H36N4O2/c1-21(2)31(19-27-28-12-14-29(27)3)16-22-7-6-10-26(15-22)33-20-25(32)18-30-13-11-23-8-4-5-9-24(23)17-30/h4-10,12,14-15,21,25,32H,11,13,16-20H2,1-3H3
• InChIKey: DKOQHFRKOQNOGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)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-[3-({isopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[3-({isopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]-2-propanol

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): -0.5781751
• LogD (pH = 7.4): 2.560009
• Log P: 3.5858712
• 摩尔折射率: 133.9262 cm^3
• 极化性: 51.899586 Å^3
• 极化表面积: 53.76 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: 1
• Log P: 3.48
• LOG S: -4.06
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 9