1-[2-({[(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: 471328
• 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(Cc1c(OCC(CN2Cc3c(CC2)cccc3)O)cccc1)C(C)C
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccccc1CN(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C27H36N4O2/c1-21(2)31(19-27-28-13-15-29(27)3)17-24-10-6-7-11-26(24)33-20-25(32)18-30-14-12-22-8-4-5-9-23(22)16-30/h4-11,13,15,21,25,32H,12,14,16-20H2,1-3H3
• InChIKey: DNAMRRZIEZVGQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[(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-[2-({isopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[2-({isopropyl[(1-methyl-1H-imidazol-2-yl)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: 1
• LogD (pH = 5.5): -0.14367409
• LogD (pH = 7.4): 2.6891124
• Log P: 3.5858712
• 摩尔折射率: 133.9262 cm^3
• 极化性: 51.8998 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: -3.53
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 9