1-benzyl-4-oxo-N-(prop-2-en-1-yl)-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 377079
• 分子式: C26H25N3O3
• 平均质量: 427.495
• 单一同位素质量: 427.18959168
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC=C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H25N3O3/c1-2-13-27-25(31)22-17-28(15-19-8-4-3-5-9-19)18-23(24(22)30)26(32)29-14-12-20-10-6-7-11-21(20)16-29/h2-11,17-18H,1,12-16H2,(H,27,31)
• InChIKey: CRGVXQOHXKQDAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-oxo-N-(prop-2-en-1-yl)-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-oxo-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-1-benzyl-5-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.077311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1085129
• LogD (pH = 7.4): 3.1085134
• Log P: 3.1085134
• 摩尔折射率: 125.0917 cm^3
• 极化性: 47.141155 Å^3
• 极化表面积: 69.72 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: 1.84
• LOG S: -5.82
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6