N-(2-methoxyethyl)-1-oxo-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 674427
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1C(=O)c2c(CC1C(=O)N(Cc1cnccc1)CCOC)cccc2
• Canonical SMILES: COCCN(C(=O)C1NC(=O)c2c(C1)cccc2)Cc1cccnc1
• InChI: InChI=1S/C19H21N3O3/c1-25-10-9-22(13-14-5-4-8-20-12-14)19(24)17-11-15-6-2-3-7-16(15)18(23)21-17/h2-8,12,17H,9-11,13H2,1H3,(H,21,23)
• InChIKey: KLFCDZAIVQPFHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-oxo-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: N-(2-methoxyethyl)-1-oxo-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.792642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80535257
• LogD (pH = 7.4): 0.87661535
• Log P: 0.877625
• 摩尔折射率: 94.2874 cm^3
• 极化性: 35.922215 Å^3
• 极化表面积: 71.53 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: 0.2
• LOG S: -1.86
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6