N-({7-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 457310
• 分子式: C27H30N4O3S
• 平均质量: 490.6171
• 单一同位素质量: 490.20386184
• SMILES: N1(C(=O)C2(c3ccc(cc3)OC)CCCC2)Cc2c(c(CNC(=O)c3scnc3)c(nc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cncs1)C
• InChI: InChI=1S/C27H30N4O3S/c1-18-23(14-30-25(32)24-15-28-17-35-24)22-9-12-31(16-19(22)13-29-18)26(33)27(10-3-4-11-27)20-5-7-21(34-2)8-6-20/h5-8,13,15,17H,3-4,9-12,14,16H2,1-2H3,(H,30,32)
• InChIKey: WLQSTDOOIHOYOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({7-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1,3-thiazole-5-carboxamide
• 别名: N-[(7-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.54019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7154028
• LogD (pH = 7.4): 2.8835492
• Log P: 2.8862255
• 摩尔折射率: 135.8567 cm^3
• 极化性: 51.698177 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.54
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5