1-(butan-2-yl)-N-(furan-2-ylmethyl)-4-oxo-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 749261
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCc1occc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CCC(n1cc(C(=O)N2CCc3c(C2)cccc3)c(=O)c(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C25H27N3O4/c1-3-17(2)28-15-21(24(30)26-13-20-9-6-12-32-20)23(29)22(16-28)25(31)27-11-10-18-7-4-5-8-19(18)14-27/h4-9,12,15-17H,3,10-11,13-14H2,1-2H3,(H,26,30)
• InChIKey: SPYRHXUHDMXEKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-N-(furan-2-ylmethyl)-4-oxo-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(furan-2-ylmethyl)-4-oxo-1-(sec-butyl)pyridine-3-carboxamide
• 别名: 1-sec-butyl-5-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N-(2-furylmethyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.085134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7334151
• LogD (pH = 7.4): 2.7334146
• Log P: 2.7334156
• 摩尔折射率: 122.0113 cm^3
• 极化性: 46.097847 Å^3
• 极化表面积: 82.86 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: 2.01
• LOG S: -5.47
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 5