(4S)-3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-4-(propan-2-yl)-1,3-oxazolidin-2-one

• ChemBase编号: 494050
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CN1C(=O)OC[C@@H]1C(C)C
• InChI: InChI=1S/C19H26N2O5/c1-12(2)15-11-26-19(23)21(15)10-18(22)20-6-5-13-7-16(24-3)17(25-4)8-14(13)9-20/h7-8,12,15H,5-6,9-11H2,1-4H3/t15-/m1/s1
• InChIKey: LPPOFBMEOGRGDE-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-isopropyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-[2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-4-isopropyl-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.325932
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7363122
• LogD (pH = 7.4): 1.7363122
• Log P: 1.7363122
• 摩尔折射率: 95.8771 cm^3
• 极化性: 37.31592 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.96
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5