N3-ethyl-4-oxo-1-(2-phenylethyl)-N5-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 640982
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C27H29N3O3/c1-2-28-26(32)22-17-30(16-15-19-9-4-3-5-10-19)18-23(25(22)31)27(33)29-24-14-8-12-20-11-6-7-13-21(20)24/h3-7,9-11,13,17-18,24H,2,8,12,14-16H2,1H3,(H,28,32)(H,29,33)
• InChIKey: CTSQGBQCNXPDSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-ethyl-4-oxo-1-(2-phenylethyl)-N5-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-ethyl-4-oxo-1-(2-phenylethyl)-N5-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-3,5-dicarboxamide
• 别名: N-ethyl-4-oxo-1-(2-phenylethyl)-N'-(1,2,3,4-tetrahydro-1-naphthalenyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.978628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7479606
• LogD (pH = 7.4): 3.7479608
• Log P: 3.747961
• 摩尔折射率: 129.4081 cm^3
• 极化性: 49.073612 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -7.66
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6