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

• ChemBase编号: 695169
• 分子式: C28H34N2O3
• 平均质量: 446.58116
• 单一同位素质量: 446.25694296
• SMILES: N1(Cc2c(CC1)cccc2)Cc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C28H34N2O3/c1-29(17-22-8-4-3-5-9-22)20-26(31)21-33-28-16-23(12-13-27(28)32-2)18-30-15-14-24-10-6-7-11-25(24)19-30/h3-13,16,26,31H,14-15,17-21H2,1-2H3
• InChIKey: HMSXKNVHOLTDKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078851
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.74021393
• LogD (pH = 7.4): 2.7363963
• Log P: 4.4764442
• 摩尔折射率: 134.0435 cm^3
• 极化性: 52.17448 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 4.82
• LOG S: -3.53
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9