N3-(1-benzothiophen-2-ylmethyl)-1-(cyclohexylmethyl)-N3,N5,N5-trimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 841870
• 分子式: C26H31N3O3S
• 平均质量: 465.60764
• 单一同位素质量: 465.20861287
• SMILES: c1(c(=O)c(C(=O)N(C)C)cn(c1)CC1CCCCC1)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: O=C(c1cn(CC2CCCCC2)cc(c1=O)C(=O)N(C)C)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C26H31N3O3S/c1-27(2)25(31)21-16-29(14-18-9-5-4-6-10-18)17-22(24(21)30)26(32)28(3)15-20-13-19-11-7-8-12-23(19)33-20/h7-8,11-13,16-18H,4-6,9-10,14-15H2,1-3H3
• InChIKey: SPCVKIKRPIOSIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(1-benzothiophen-2-ylmethyl)-1-(cyclohexylmethyl)-N3,N5,N5-trimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(1-benzothiophen-2-ylmethyl)-1-(cyclohexylmethyl)-N3,N5,N5-trimethyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-1-(cyclohexylmethyl)-N,N',N'-trimethyl-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): 3.959325
• LogD (pH = 7.4): 3.9593253
• Log P: 3.9593253
• 摩尔折射率: 131.7727 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -6.07
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 6