N3-methyl-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-N3-(quinolin-5-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 607759
• 分子式: C27H26N4O4
• 平均质量: 470.51974
• 单一同位素质量: 470.19540533
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C27H26N4O4/c1-4-12-29-26(33)22-16-31(15-20-11-10-18(2)35-20)17-23(25(22)32)27(34)30(3)14-19-7-5-9-24-21(19)8-6-13-28-24/h4-11,13,16-17H,1,12,14-15H2,2-3H3,(H,29,33)
• InChIKey: KWVHGTXOKJBXIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-methyl-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-N3-(quinolin-5-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-methyl-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-N3-(quinolin-5-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N'-allyl-N-methyl-1-[(5-methyl-2-furyl)methyl]-4-oxo-N-(5-quinolinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.836082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4680035
• LogD (pH = 7.4): 2.4858546
• Log P: 2.4860873
• 摩尔折射率: 133.244 cm^3
• 极化性: 51.271072 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -5.38
• 极化表面积: 97.44 Å^2
• 可自由旋转的化学键: 8