N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 557345
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(C(=O)N(Cc2ccncc2)CCOC)C)Cc2c(CC1)cccc2
• Canonical SMILES: COCCN(C(=O)C(N1CCc2c(C1)cccc2)C)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O2/c1-17(23-12-9-19-5-3-4-6-20(19)16-23)21(25)24(13-14-26-2)15-18-7-10-22-11-8-18/h3-8,10-11,17H,9,12-16H2,1-2H3
• InChIKey: LKMYRPCNMSLQSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-(2-methoxyethyl)-N-(4-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25389358
• LogD (pH = 7.4): 1.8606011
• Log P: 2.1015134
• 摩尔折射率: 103.6036 cm^3
• 极化性: 40.055634 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.08
• LOG S: -2.25
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7