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

• ChemBase编号: 761959
• 分子式: C27H31N3O3S
• 平均质量: 477.61834
• 单一同位素质量: 477.20861287
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C27H31N3O3S/c1-29(15-21-14-18-8-6-7-11-24(18)34-21)27(33)23-17-30(20-12-13-20)16-22(25(23)31)26(32)28-19-9-4-2-3-5-10-19/h6-8,11,14,16-17,19-20H,2-5,9-10,12-13,15H2,1H3,(H,28,32)
• InChIKey: KOGOZZHYWROXKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.241534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.330769
• LogD (pH = 7.4): 4.33077
• Log P: 4.33077
• 摩尔折射率: 133.9574 cm^3
• 极化性: 52.435894 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 3.18
• LOG S: -7.43
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6