N3-(1-benzothiophen-2-ylmethyl)-1-cyclopentyl-N3,N5-dimethyl-N5-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 662611
• 分子式: C27H33N3O3S
• 平均质量: 479.63422
• 单一同位素质量: 479.22426293
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)N(CC(C)C)C)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)N(Cc1cc2c(s1)cccc2)C)C1CCCC1)C)C
• InChI: InChI=1S/C27H33N3O3S/c1-18(2)14-28(3)26(32)22-16-30(20-10-6-7-11-20)17-23(25(22)31)27(33)29(4)15-21-13-19-9-5-8-12-24(19)34-21/h5,8-9,12-13,16-18,20H,6-7,10-11,14-15H2,1-4H3
• InChIKey: CMOGEZAFNJEDHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(1-benzothiophen-2-ylmethyl)-1-cyclopentyl-N3,N5-dimethyl-N5-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(1-benzothiophen-2-ylmethyl)-1-cyclopentyl-N3,N5-dimethyl-N5-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-1-cyclopentyl-N'-isobutyl-N,N'-dimethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4440465
• LogD (pH = 7.4): 4.444047
• Log P: 4.444047
• 摩尔折射率: 136.1851 cm^3
• 极化性: 53.16483 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 2.09
• LOG S: -6.53
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 6