N-[(2-ethoxypyridin-3-yl)methyl]-2-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 534985
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(C(=O)NCc2c(nccc2)OCC)Cc2c(C1)cccc2)CC
• Canonical SMILES: CCOc1ncccc1CNC(=O)C1Cc2ccccc2CN1CC
• InChI: InChI=1S/C20H25N3O2/c1-3-23-14-17-9-6-5-8-15(17)12-18(23)19(24)22-13-16-10-7-11-21-20(16)25-4-2/h5-11,18H,3-4,12-14H2,1-2H3,(H,22,24)
• InChIKey: VMTKVYKDNSBKKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-2-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-[(2-ethoxypyridin-3-yl)methyl]-2-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.071493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1566823
• LogD (pH = 7.4): 2.5567555
• Log P: 2.718407
• 摩尔折射率: 99.1887 cm^3
• 极化性: 38.277103 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.64
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6