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

• ChemBase编号: 571001
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(nnc(o1)C)CN(Cc1ccc(OCC(CN2Cc3c(CC2)cccc3)O)cc1)C
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccc(cc1)CN(Cc1nnc(o1)C)C
• InChI: InChI=1S/C24H30N4O3/c1-18-25-26-24(31-18)16-27(2)13-19-7-9-23(10-8-19)30-17-22(29)15-28-12-11-20-5-3-4-6-21(20)14-28/h3-10,22,29H,11-17H2,1-2H3
• InChIKey: ZRWNEQTVUOHJGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({methyl[(5-methyl-1,3,4-oxadiazol-2-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-[4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078418
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7798195
• LogD (pH = 7.4): 0.93640596
• Log P: 1.8117865
• 摩尔折射率: 122.2736 cm^3
• 极化性: 46.494633 Å^3
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.56
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 9