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

• ChemBase编号: 407409
• 分子式: C26H31N3O3S
• 平均质量: 465.60764
• 单一同位素质量: 465.20861287
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)N(CC)CC)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: CCN(C(=O)c1cn(cc(c1=O)C(=O)N(Cc1cc2c(s1)cccc2)C)C1CCCC1)CC
• InChI: InChI=1S/C26H31N3O3S/c1-4-28(5-2)26(32)22-17-29(19-11-7-8-12-19)16-21(24(22)30)25(31)27(3)15-20-14-18-10-6-9-13-23(18)33-20/h6,9-10,13-14,16-17,19H,4-5,7-8,11-12,15H2,1-3H3
• InChIKey: COKFUGNKPAORDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(1-benzothiophen-2-ylmethyl)-1-cyclopentyl-N5,N5-diethyl-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(1-benzothiophen-2-ylmethyl)-1-cyclopentyl-N5,N5-diethyl-N3-methyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-1-cyclopentyl-N',N'-diethyl-N-methyl-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): 3.9133594
• LogD (pH = 7.4): 3.9133599
• Log P: 3.9133599
• 摩尔折射率: 131.9381 cm^3
• 极化性: 51.32286 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: 1.7
• LOG S: -5.83
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5