3-(1,2-oxazinan-2-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 605615
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(c2c(CNC(=O)CCN3OCCCC3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCc1cccnc1N1CCc2c(C1)cccc2)CCN1CCCCO1
• InChI: InChI=1S/C22H28N4O2/c27-21(10-14-26-12-3-4-15-28-26)24-16-19-8-5-11-23-22(19)25-13-9-18-6-1-2-7-20(18)17-25/h1-2,5-8,11H,3-4,9-10,12-17H2,(H,24,27)
• InChIKey: JYPGISMPBNOAIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazinan-2-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.514743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.651449
• LogD (pH = 7.4): 2.2926748
• Log P: 2.3144252
• 摩尔折射率: 111.1042 cm^3
• 极化性: 42.304375 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.82
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6