N3-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-N5-ethyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 408372
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C27H29N3O4/c1-2-28-26(32)22-17-30(14-12-19-8-4-3-5-9-19)18-23(25(22)31)27(33)29-16-24-21-11-7-6-10-20(21)13-15-34-24/h3-11,17-18,24H,2,12-16H2,1H3,(H,28,32)(H,29,33)
• InChIKey: YDWNYCCJSICJCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-N5-ethyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-N5-ethyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N'-ethyl-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.8365135
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.811848
• LogD (pH = 7.4): 2.8118482
• Log P: 2.8118482
• 摩尔折射率: 131.2496 cm^3
• 极化性: 49.764427 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -7.18
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7