1-[2-methoxy-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 844207
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: N1(Cc2c(CC1)cccc2)Cc1cc(OCC(CN(C(C)C)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H34N2O3/c1-18(2)25(3)16-22(27)17-29-24-13-19(9-10-23(24)28-4)14-26-12-11-20-7-5-6-8-21(20)15-26/h5-10,13,18,22,27H,11-12,14-17H2,1-4H3
• InChIKey: YVPWTPUYGUCKGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0846293
• LogD (pH = 7.4): 1.1029255
• Log P: 3.5253541
• 摩尔折射率: 118.5983 cm^3
• 极化性: 46.246872 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -2.68
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7