2-(oxan-2-ylmethoxy)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 465996
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(c2c(CNC(=O)COCC3OCCCC3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCc1cccnc1N1CCc2c(C1)cccc2)COCC1CCCCO1
• InChI: InChI=1S/C23H29N3O3/c27-22(17-28-16-21-9-3-4-13-29-21)25-14-19-8-5-11-24-23(19)26-12-10-18-6-1-2-7-20(18)15-26/h1-2,5-8,11,21H,3-4,9-10,12-17H2,(H,25,27)
• InChIKey: YXAJCNQYJWUIRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1358185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1938832
• LogD (pH = 7.4): 2.8343472
• Log P: 2.8560877
• 摩尔折射率: 113.7917 cm^3
• 极化性: 43.31271 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.87
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7