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

• ChemBase编号: 587361
• 分子式: C25H23N5O3S
• 平均质量: 473.54682
• 单一同位素质量: 473.15216062
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)c4scnc4)c(nc3)C)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1cncs1)CCN(C2)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C25H23N5O3S/c1-15-20(11-28-24(31)21-12-26-14-34-21)19-8-9-30(13-18(19)10-27-15)25(32)22-16(2)33-29-23(22)17-6-4-3-5-7-17/h3-7,10,12,14H,8-9,11,13H2,1-2H3,(H,28,31)
• InChIKey: WRJCCOHCOMSWGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[3-methyl-7-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-({3-methyl-7-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-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: 12.540189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9657016
• LogD (pH = 7.4): 2.133826
• Log P: 2.1365018
• 摩尔折射率: 130.2227 cm^3
• 极化性: 49.19393 Å^3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.91
• LOG S: -6.16
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 5