3-{2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 473223
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: C1(=O)N(CC(=O)N2CC(N3Cc4c(cc(c(c4)OC)OC)CC3)CCC2)CCO1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C21H29N3O5/c1-27-18-10-15-5-7-22(12-16(15)11-19(18)28-2)17-4-3-6-23(13-17)20(25)14-24-8-9-29-21(24)26/h10-11,17H,3-9,12-14H2,1-2H3
• InChIKey: MJGCAHAYQIBGER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.37301
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1437224
• LogD (pH = 7.4): 0.5209305
• Log P: 0.916451
• 摩尔折射率: 107.693 cm^3
• 极化性: 41.72101 Å^3
• 极化表面积: 71.55 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: 6
• 质子供体: 0
• Log P: 1.83
• LOG S: -0.93
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 3